6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 454073
• 分子式: C28H39N5O3
• 平均质量: 493.64096
• 单一同位素质量: 493.30529013
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CC
• InChI: InChI=1S/C28H39N5O3/c1-4-33(5-2)28(36)22-9-7-15-32(18-22)19-23-11-12-24(27(35)30-23)26(34)29-17-20-10-13-25-21(16-20)8-6-14-31(25)3/h10-13,16,22H,4-9,14-15,17-19H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: MNLVLKRFEWTLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.172602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64967686
• LogD (pH = 7.4): 1.1872028
• Log P: 1.7847654
• 摩尔折射率: 146.2206 cm^3
• 极化性: 54.385986 Å^3
• 极化表面积: 84.99 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.99
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6