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

• ChemBase编号: 381704
• 分子式: C32H39ClFN5O
• 平均质量: 564.1363632
• 单一同位素质量: 563.28271679
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NCCc2c(Cl)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1)NCCc1ccccc1Cl
• InChI: InChI=1S/C32H39ClFN5O/c33-28-6-2-1-5-26(28)13-17-36-32(40)10-9-27-24-37(23-25-11-15-35-16-12-25)18-14-30(27)38-19-21-39(22-20-38)31-8-4-3-7-29(31)34/h1-8,11-12,15-16,27,30H,9-10,13-14,17-24H2,(H,36,40)/t27-,30+/m0/s1
• InChIKey: FJFJGSYIMVMBDG-BHBYDHKZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.147966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70097244
• LogD (pH = 7.4): 3.2330396
• Log P: 4.6868496
• 摩尔折射率: 160.835 cm^3
• 极化性: 61.69753 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.63
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10