1-[(2-chlorophenyl)methyl]-3-[(3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 817838
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CC(O)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cc2cc(C)ccc2n(c1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-16-8-9-22-18(11-16)12-19(13-25-10-4-6-20(27)15-25)23(28)26(22)14-17-5-2-3-7-21(17)24/h2-3,5,7-9,11-12,20,27H,4,6,10,13-15H2,1H3
• InChIKey: XFUGTWXHGIWCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-[(3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-[(3-hydroxypiperidin-1-yl)methyl]-6-methylquinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-[(3-hydroxy-1-piperidinyl)methyl]-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.885849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1857433
• LogD (pH = 7.4): 2.9575818
• Log P: 3.902136
• 摩尔折射率: 114.2158 cm^3
• 极化性: 43.678074 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.85
• LOG S: -3.71
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4