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

• ChemBase编号: 474685
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H32N4O3/c1-16-5-8-22-14-19(16)21(27)24-11-6-18(7-12-24)25-10-3-4-17(15-25)20(26)23-9-13-28-2/h5,8,14,17-18H,3-4,6-7,9-13,15H2,1-2H3,(H,23,26)
• InChIKey: XKKMASPXKXTDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.227668
• LogD (pH = 7.4): -1.881907
• Log P: 0.19256938
• 摩尔折射率: 109.2555 cm^3
• 极化性: 41.793507 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