1-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 538004
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)CCn2nccc2)c2c1cccc2)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-23-19-6-3-2-5-17(19)18(15-20(23)26)21(27)24-12-7-16(8-13-24)9-14-25-11-4-10-22-25/h2-6,10-11,16,18H,7-9,12-15H2,1H3
• InChIKey: LSJBSLOMBYVNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydroquinolin-2-one
• 别名: 1-methyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 17.779951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.308661
• LogD (pH = 7.4): 1.3087955
• Log P: 1.3087971
• 摩尔折射率: 115.0777 cm^3
• 极化性: 39.69564 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: 1.76
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4