3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 556885
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-5-4-16-12-17(20(25)22-19(16)13-18)14-23-10-6-21(26,7-11-23)15-24-8-2-3-9-24/h4-5,12-13,26H,2-3,6-11,14-15H2,1H3,(H,22,25)
• InChIKey: DYKWSEMAVCRYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.166757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8324375
• LogD (pH = 7.4): -2.2087717
• Log P: 0.9292672
• 摩尔折射率: 108.775 cm^3
• 极化性: 41.139473 Å^3
• 极化表面积: 65.04 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: 2.3
• LOG S: -3.87
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5