1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 515267
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)CC2CCCCC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCCC1)NC1CC1
• InChI: InChI=1S/C21H37N3O/c25-21(22-19-8-9-19)18-7-4-12-24(16-18)20-10-13-23(14-11-20)15-17-5-2-1-3-6-17/h17-20H,1-16H2,(H,22,25)
• InChIKey: SMEOAHGSUDFJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(cyclohexylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.870698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4722266
• LogD (pH = 7.4): -1.1625537
• Log P: 2.442575
• 摩尔折射率: 103.3422 cm^3
• 极化性: 40.75979 Å^3
• 极化表面积: 35.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.85
• 极化表面积: 35.58 Å^2