6-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 650224
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCC1CN(C/C(=C/CC)/C)CCC1
• Canonical SMILES: CC/C=C(/CN1CCCC(C1)CNC(=O)c1ccc([nH]c1=O)C)\C
• InChI: InChI=1S/C19H29N3O2/c1-4-6-14(2)12-22-10-5-7-16(13-22)11-20-18(23)17-9-8-15(3)21-19(17)24/h6,8-9,16H,4-5,7,10-13H2,1-3H3,(H,20,23)(H,21,24)/b14-6+
• InChIKey: DYMORIHNSHPGRK-MKMNVTDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.761757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6847383
• LogD (pH = 7.4): -0.13438869
• Log P: 1.4456636
• 摩尔折射率: 100.5471 cm^3
• 极化性: 37.485046 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.97
• LOG S: -3.3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6