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

• ChemBase编号: 656786
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)C)NC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-16-4-2-5-17(14-16)22(27)24-12-9-20(10-13-24)25-11-3-6-18(15-25)21(26)23-19-7-8-19/h2,4-5,14,18-20H,3,6-13,15H2,1H3,(H,23,26)
• InChIKey: VPUZNJHITGHMPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.616269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4437658
• LogD (pH = 7.4): -0.10639158
• Log P: 1.9227818
• 摩尔折射率: 107.5801 cm^3
• 极化性: 41.254257 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: 1.35
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4