N-cyclopropyl-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 552008
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C1(C)CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(C)CCCCC1)NC1CC1
• InChI: InChI=1S/C22H37N3O2/c1-22(11-3-2-4-12-22)21(27)24-14-9-19(10-15-24)25-13-5-6-17(16-25)20(26)23-18-7-8-18/h17-19H,2-16H2,1H3,(H,23,26)
• InChIKey: FQNSFQDAFPNDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methylcyclohexyl)carbonyl]-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): -1.1462278
• LogD (pH = 7.4): 0.17960466
• Log P: 2.2247026
• 摩尔折射率: 107.5716 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4