N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 832092
• 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(CCN4CCCCC4)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C22H27N5O/c1-25(12-13-27-10-6-3-7-11-27)22(28)19-14-21(17-15-23-26(2)16-17)24-20-9-5-4-8-18(19)20/h4-5,8-9,14-16H,3,6-7,10-13H2,1-2H3
• InChIKey: JCPDOROHBTXFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09484299
• LogD (pH = 7.4): 1.66073
• Log P: 2.7588394
• 摩尔折射率: 122.6798 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5