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

• ChemBase编号: 448334
• 分子式: C32H43N5O2
• 平均质量: 529.71612
• 单一同位素质量: 529.34167564
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN1CCCc2c1ccc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C32H43N5O2/c1-35-8-2-3-26-16-22(4-7-29(26)35)20-33-30(38)28-6-5-27(34-31(28)39)21-36-9-11-37(12-10-36)32-17-23-13-24(18-32)15-25(14-23)19-32/h4-7,16,23-25H,2-3,8-15,17-21H2,1H3,(H,33,38)(H,34,39)
• InChIKey: QXMPMIMJTVIESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(adamantan-1-yl)piperazin-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-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(1-adamantyl)-1-piperazinyl]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: 10.385565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4120325
• LogD (pH = 7.4): 0.61768365
• Log P: 2.6673923
• 摩尔折射率: 158.5468 cm^3
• 极化性: 59.885822 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.41
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 6