1-methyl-3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 347035
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Cn1c(=O)c(CN2CCN(CC2)C2CNCC2)cc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-21-18-5-3-2-4-15(18)12-16(19(21)24)14-22-8-10-23(11-9-22)17-6-7-20-13-17/h2-5,12,17,20H,6-11,13-14H2,1H3
• InChIKey: ADTJUASEHWWPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7403307
• LogD (pH = 7.4): -2.7886493
• Log P: 0.7156523
• 摩尔折射率: 97.5948 cm^3
• 极化性: 37.699078 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.16
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 3