1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-4-carboxamide

• ChemBase编号: 564711
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H41N3O2/c30-25-10-8-23(9-11-25)27-26(31)22-12-19-29(20-13-22)24-14-17-28(18-15-24)16-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-25,30H,4,7-20H2,(H,27,31)/t23-,25-
• InChIKey: GBRUFPYHDCHPRS-ALOJWSFFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-4-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.153757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9136055
• LogD (pH = 7.4): -0.39602306
• Log P: 2.5770748
• 摩尔折射率: 127.1923 cm^3
• 极化性: 49.788605 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -3.78
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7