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

• ChemBase编号: 675039
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H30N4O2/c26-14-13-23-9-11-25(12-10-23)19-5-7-24(8-6-19)16-18-15-17-3-1-2-4-20(17)22-21(18)27/h1-4,15,19,26H,5-14,16H2,(H,22,27)
• InChIKey: PHGAXNDBOJFSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.721792
• LogD (pH = 7.4): -1.4296356
• Log P: 0.6044919
• 摩尔折射率: 110.9313 cm^3
• 极化性: 41.993607 Å^3
• 极化表面积: 59.05 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5