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

• ChemBase编号: 539720
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N3O3/c1-28-18-6-5-16-12-17(22(27)24-20(16)13-18)14-25-10-7-15(8-11-25)21(26)19-4-2-3-9-23-19/h2-6,9,12-13,15,21,26H,7-8,10-11,14H2,1H3,(H,24,27)
• InChIKey: RQVFWQNDDCMXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8497295
• LogD (pH = 7.4): 0.9536861
• Log P: 1.8418862
• 摩尔折射率: 109.8221 cm^3
• 极化性: 41.666332 Å^3
• 极化表面积: 74.69 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: 2.02
• LOG S: -2.39
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5