N-methyl-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 556935
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C22H34N4O3/c1-16-13-18(14-20(27)23-16)22(29)26-10-4-5-17(15-26)6-7-21(28)25(3)19-8-11-24(2)12-9-19/h13-14,17,19H,4-12,15H2,1-3H3,(H,23,27)
• InChIKey: SRGKNDYKPHRZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.968562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1750302
• LogD (pH = 7.4): -1.4345534
• Log P: -0.25415182
• 摩尔折射率: 116.0269 cm^3
• 极化性: 43.74093 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.33
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5