3-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 756239
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(CCn2cncc2)CC1
• Canonical SMILES: O=c1[nH]c2c(C)cccc2cc1CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-16-3-2-4-17-13-18(20(26)22-19(16)17)14-24-10-7-23(8-11-24)9-12-25-6-5-21-15-25/h2-6,13,15H,7-12,14H2,1H3,(H,22,26)
• InChIKey: MLZKYIJFZSTXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[2-(imidazol-1-yl)ethyl]piperazin-1-yl}methyl)-8-methyl-1H-quinolin-2-one
• 别名: 3-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.6991005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2027669
• LogD (pH = 7.4): 0.81146806
• Log P: 1.6881361
• 摩尔折射率: 106.1696 cm^3
• 极化性: 39.46086 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5