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

• ChemBase编号: 735379
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-28-20-18(5-2-10-22-20)21(27)24-12-8-17(9-13-24)25-11-3-4-15(14-25)19(26)23-16-6-7-16/h2,5,10,15-17H,3-4,6-9,11-14H2,1H3,(H,23,26)
• InChIKey: DMCROLMFZZWPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7217662
• LogD (pH = 7.4): -1.3447131
• Log P: 0.6284743
• 摩尔折射率: 107.1587 cm^3
• 极化性: 41.137768 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: 0.46
• LOG S: -2.41
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5