N-cyclopropyl-1-[1-(3-methoxypyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 565654
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(c1ncccc1OC)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1cccnc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-28-18-5-2-10-22-19(18)21(27)24-12-8-17(9-13-24)25-11-3-4-15(14-25)20(26)23-16-6-7-16/h2,5,10,15-17H,3-4,6-9,11-14H2,1H3,(H,23,26)
• InChIKey: RWQFNYNOVKQDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.924392
• LogD (pH = 7.4): -1.5342269
• Log P: 0.4198671
• 摩尔折射率: 106.4732 cm^3
• 极化性: 41.139664 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.44
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5