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

• ChemBase编号: 439564
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-5-4-16-12-17(20(25)22-19(16)13-18)14-23-10-6-15(7-11-23)21(26)24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3,(H,22,25)
• InChIKey: URYCJCJIRNXPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4155498
• LogD (pH = 7.4): 0.3486701
• Log P: 1.3823146
• 摩尔折射率: 107.1395 cm^3
• 极化性: 40.204643 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4