3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 777317
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-5-6-17-12-18(20(25)22-19(17)11-16)13-24-10-7-21(26,15-24)14-23-8-3-2-4-9-23/h5-6,11-12,26H,2-4,7-10,13-15H2,1H3,(H,22,25)
• InChIKey: QHKVQCNIMSQQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.425605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9662056
• LogD (pH = 7.4): -0.5949515
• Log P: 1.9849688
• 摩尔折射率: 107.0886 cm^3
• 极化性: 40.38948 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4