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

• ChemBase编号: 482043
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C2CCN(CC2)C2CCCCCC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H38N4O/c29-24(26-19-21-7-5-6-14-25-21)20-10-15-27(16-11-20)23-12-17-28(18-13-23)22-8-3-1-2-4-9-22/h5-7,14,20,22-23H,1-4,8-13,15-19H2,(H,26,29)
• InChIKey: OMSLUNBWJGUZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2369554
• LogD (pH = 7.4): -1.0049549
• Log P: 2.5389314
• 摩尔折射率: 118.0887 cm^3
• 极化性: 46.503246 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: 1.64
• LOG S: -3.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5