N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 463540
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)N(CC4CN(CCC4)C)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-25-10-6-7-16(13-25)14-26(2)22(28)19-11-21(17-12-23-27(3)15-17)24-20-9-5-4-8-18(19)20/h4-5,8-9,11-12,15-16H,6-7,10,13-14H2,1-3H3
• InChIKey: MPVRVTUIZZQHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7147424
• LogD (pH = 7.4): 0.9323807
• Log P: 2.4187922
• 摩尔折射率: 122.689 cm^3
• 极化性: 44.889137 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4