N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 788958
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c[nH]c(=O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-4-8-19(17)11-13-25-12-5-7-18(16-25)15-24(2)22(27)20-9-10-21(26)23-14-20/h3-4,6,8-10,14,18H,5,7,11-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: GHTSBFCSBDFXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.614179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2054389
• LogD (pH = 7.4): 0.16422175
• Log P: 1.9657851
• 摩尔折射率: 110.2392 cm^3
• 极化性: 41.644733 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6