1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 486403
• Molecular Formular: C29H41N5O2
• Molecular Mass: 491.66814
• Monoisotopic Mass: 491.32602558
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ncccc2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C29H41N5O2/c1-24-6-2-3-8-27(24)32-14-16-34(17-15-32)29(35)10-9-25-22-31(23-26-7-4-5-12-30-26)13-11-28(25)33-18-20-36-21-19-33/h2-8,12,25,28H,9-11,13-23H2,1H3/t25-,28+/m0/s1
• InChIKey: QUHYQNUCTIAVTM-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• Synonyms: 4-[(3S*,4R*)-3-{3-[4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.43917495
• LogD (pH = 7.4): 1.7340921
• Log P: 2.5270376
• Molar Refractivity: 144.9364 cm^3
• Polarizability: 56.006226 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.29
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7