N-(2-methoxyethyl)-1-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 448232
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C21H32N4O3/c1-16-19(6-3-9-22-16)21(27)24-12-7-18(8-13-24)25-11-4-5-17(15-25)20(26)23-10-14-28-2/h3,6,9,17-18H,4-5,7-8,10-15H2,1-2H3,(H,23,26)
• InChIKey: ITGZQZVZGQZLNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6090362
• LogD (pH = 7.4): -2.2667317
• Log P: -0.18948184
• 摩尔折射率: 108.8058 cm^3
• 极化性: 41.79517 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6