3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase ID: 409632
• Molecular Formular: C28H46FN5O2
• Molecular Mass: 503.6955432
• Monoisotopic Mass: 503.36355396
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCN2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NCCN1CCOCC1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C28H46FN5O2/c1-23(2)21-32-11-9-26(33-13-15-34(16-14-33)27-6-4-3-5-25(27)29)24(22-32)7-8-28(35)30-10-12-31-17-19-36-20-18-31/h3-6,23-24,26H,7-22H2,1-2H3,(H,30,35)/t24-,26+/m0/s1
• InChIKey: OFVGDHOGKXVEAZ-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• Synonyms: 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-isobutyl-3-piperidinyl}-N-[2-(4-morpholinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.046537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.650285
• LogD (pH = 7.4): 0.09082014
• Log P: 2.6073172
• Molar Refractivity: 145.0447 cm^3
• Polarizability: 55.931126 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -2.23
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 9