1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 837672
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O/c28-23(25-17-20-8-4-5-13-24-20)19-7-6-14-27(18-19)22-11-15-26(16-12-22)21-9-2-1-3-10-21/h4-5,8,13,19,21-22H,1-3,6-7,9-12,14-18H2,(H,25,28)
• InChIKey: RRYKISZPMPCJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-cyclohexyl-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.268916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6243024
• LogD (pH = 7.4): -1.3021572
• Log P: 2.2502704
• 摩尔折射率: 113.3337 cm^3
• 极化性: 44.65909 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.14
• LOG S: -3.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5