N-(2-methoxyethyl)-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 591542
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1cc(cnc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C21H32N4O3/c1-16-12-18(14-22-13-16)21(27)24-9-5-19(6-10-24)25-8-3-4-17(15-25)20(26)23-7-11-28-2/h12-14,17,19H,3-11,15H2,1-2H3,(H,23,26)
• InChIKey: CTFIOAYRPLIDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(5-methylpyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.59894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1978593
• LogD (pH = 7.4): -1.8759029
• Log P: 0.19256938
• 摩尔折射率: 109.2555 cm^3
• 极化性: 41.794483 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