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

• ChemBase编号: 697966
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(CC(C(=O)NCC2=CCCCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC1=CCCCC1
• InChI: InChI=1S/C24H36N4O/c29-24(26-17-20-6-2-1-3-7-20)22-9-5-13-28(19-22)23-10-14-27(15-11-23)18-21-8-4-12-25-16-21/h4,6,8,12,16,22-23H,1-3,5,7,9-11,13-15,17-19H2,(H,26,29)
• InChIKey: MBDFXGATXUDIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.428157
• LogD (pH = 7.4): -0.5871436
• Log P: 2.1561854
• 摩尔折射率: 119.3597 cm^3
• 极化性: 46.264156 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
• Acid pKa: 15.912233
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1