N-(cyclohexylmethyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 503381
• Molecular Formular: C31H44FN5O
• Molecular Mass: 521.7123632
• Monoisotopic Mass: 521.35298927
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)NCC2CCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NCC1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C31H44FN5O/c32-28-11-4-5-12-30(28)37-20-18-36(19-21-37)29-15-17-35(24-27-10-6-7-16-33-27)23-26(29)13-14-31(38)34-22-25-8-2-1-3-9-25/h4-7,10-12,16,25-26,29H,1-3,8-9,13-15,17-24H2,(H,34,38)/t26-,29+/m0/s1
• InChIKey: YRKGRYKXLWRLPO-LITSAYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(cyclohexylmethyl)-3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94685346
• LogD (pH = 7.4): 3.199537
• Log P: 4.2654257
• Molar Refractivity: 151.8854 cm^3
• Polarizability: 58.720894 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.31
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 9