1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 794946
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(C2CCN(CC2)CC2CC=CCC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CCC=CC1)NCc1ccccn1
• InChI: InChI=1S/C24H36N4O/c29-24(26-18-22-8-4-5-13-25-22)21-9-16-28(17-10-21)23-11-14-27(15-12-23)19-20-6-2-1-3-7-20/h1-2,4-5,8,13,20-21,23H,3,6-7,9-12,14-19H2,(H,26,29)
• InChIKey: KZUKCXSMVCIRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-cyclohexen-1-ylmethyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.770581
• LogD (pH = 7.4): -1.4408219
• Log P: 2.0474539
• 摩尔折射率: 119.3351 cm^3
• 极化性: 46.264988 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6