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

• ChemBase编号: 597451
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(O)CCCCC1)CC
• InChI: InChI=1S/C24H38N4O4/c1-3-28(4-2)23(31)18-9-8-14-27(15-18)16-19-10-11-20(22(30)26-19)21(29)25-17-24(32)12-6-5-7-13-24/h10-11,18,32H,3-9,12-17H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: YVEMNAFCIVGPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.172635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8383254
• LogD (pH = 7.4): -0.09549306
• Log P: 0.5007285
• 摩尔折射率: 126.4649 cm^3
• 极化性: 48.05386 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -4.16
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 6