1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 856045
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(CC(=O)N2CCC(Cn3ncc(c3)C)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-16-12-22-24(13-16)14-17-8-10-23(11-9-17)21(27)15-25-19-5-3-2-4-18(19)6-7-20(25)26/h2-5,12-13,17H,6-11,14-15H2,1H3
• InChIKey: RXVHEWZMRXVJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinolin-2-one
• 别名: 1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.284784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.710719
• LogD (pH = 7.4): 1.7108408
• Log P: 1.7108424
• 摩尔折射率: 115.2856 cm^3
• 极化性: 39.619843 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4