N-(2-hydroxyethyl)-N-methyl-1-(1-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 847597
• 分子式: C24H36N6O2
• 平均质量: 440.58164
• 单一同位素质量: 440.28997442
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(N(C(C)C)CCC3)cc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)CCCN2C(C)C)C
• InChI: InChI=1S/C24H36N6O2/c1-18(2)29-10-4-5-20-15-19(6-7-23(20)29)16-28-11-8-21(9-12-28)30-17-22(25-26-30)24(32)27(3)13-14-31/h6-7,15,17-18,21,31H,4-5,8-14,16H2,1-3H3
• InChIKey: FGMXDPCSHYLKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-(1-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-{1-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidin-4-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-piperidinyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9273409
• LogD (pH = 7.4): 0.83375186
• Log P: 2.131134
• 摩尔折射率: 139.6808 cm^3
• 极化性: 47.993298 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.22
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6