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

• ChemBase编号: 425909
• 分子式: C31H37ClFN5O
• 平均质量: 550.1097832
• 单一同位素质量: 549.26706673
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCc2cnccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C31H37ClFN5O/c32-27-8-2-1-7-25(27)22-36-15-13-29(37-16-18-38(19-17-37)30-10-4-3-9-28(30)33)26(23-36)11-12-31(39)35-21-24-6-5-14-34-20-24/h1-10,14,20,26,29H,11-13,15-19,21-23H2,(H,35,39)/t26-,29+/m0/s1
• InChIKey: IVNFFUKKLKLRLS-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.86044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5567288
• LogD (pH = 7.4): 3.1100688
• Log P: 4.3981886
• 摩尔折射率: 156.08 cm^3
• 极化性: 59.856434 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.86
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9