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

• ChemBase编号: 449457
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-23-10-8-21(9-11-23)25-24(29)20-7-4-14-27(18-20)22-12-15-26(16-13-22)17-19-5-2-1-3-6-19/h1-3,5-6,20-23,28H,4,7-18H2,(H,25,29)/t20?,21-,23-
• InChIKey: FEAPOPOMMSMMKG-WRZFRPBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1796787
• LogD (pH = 7.4): -0.862124
• Log P: 1.9997523
• 摩尔折射率: 117.6823 cm^3
• 极化性: 46.175343 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.79
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5