N-(3-chlorophenyl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 353486
• 分子式: C31H35ClF3N5O
• 平均质量: 586.0907096
• 单一同位素质量: 585.24822311
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)Nc3cc(Cl)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C31H35ClF3N5O/c32-25-6-4-8-26(20-25)37-30(41)11-10-23-21-38(22-27-7-1-2-13-36-27)14-12-29(23)40-17-15-39(16-18-40)28-9-3-5-24(19-28)31(33,34)35/h1-9,13,19-20,23,29H,10-12,14-18,21-22H2,(H,37,41)/t23-,29+/m0/s1
• InChIKey: OINHESYYRPLJTO-MUAVYFROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.905276
• LogD (pH = 7.4): 4.1096616
• Log P: 5.507902
• 摩尔折射率: 158.2609 cm^3
• 极化性: 59.31189 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: 4.75
• LOG S: -7.29
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8