7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 774394
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)c2c(nc(c3cn(nc3)C)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCN2C(C1)CCCC2)c1cnn(c1)C
• InChI: InChI=1S/C23H27N5O/c1-16-6-7-19-20(12-21(25-22(19)11-16)17-13-24-26(2)14-17)23(29)28-10-9-27-8-4-3-5-18(27)15-28/h6-7,11-14,18H,3-5,8-10,15H2,1-2H3
• InChIKey: GOWKTUYDDZUYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 7-methyl-2-(1-methylpyrazol-4-yl)-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}quinoline
• 别名: 2-{[7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2004638
• LogD (pH = 7.4): 2.8244023
• Log P: 3.160503
• 摩尔折射率: 125.4222 cm^3
• 极化性: 45.914303 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2