1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 655158
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC3CCCC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CCCC1)NC1CC1
• InChI: InChI=1S/C21H35N3O2/c25-20(14-16-4-1-2-5-16)23-12-9-19(10-13-23)24-11-3-6-17(15-24)21(26)22-18-7-8-18/h16-19H,1-15H2,(H,22,26)
• InChIKey: QXJRPCWOJRPOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(cyclopentylacetyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9582056
• LogD (pH = 7.4): -0.63237697
• Log P: 1.412721
• 摩尔折射率: 103.0447 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5