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

• ChemBase编号: 644649
• 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)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)C)NC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-16-4-6-17(7-5-16)22(27)24-13-10-20(11-14-24)25-12-2-3-18(15-25)21(26)23-19-8-9-19/h4-7,18-20H,2-3,8-15H2,1H3,(H,23,26)
• InChIKey: HVQFDDGRXHJAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.625433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4457392
• LogD (pH = 7.4): -0.11351483
• Log P: 1.9227818
• 摩尔折射率: 107.5801 cm^3
• 极化性: 41.2542 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: 1.13
• LOG S: -2.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4