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

• ChemBase编号: 750041
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C20H26N2O2/c1-4-7-20(24-3)8-10-22(11-9-20)14-17-13-16-6-5-15(2)12-18(16)21-19(17)23/h4-6,12-13H,1,7-11,14H2,2-3H3,(H,21,23)
• InChIKey: FKPSQPRGSQVLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-[(4-allyl-4-methoxypiperidin-1-yl)methyl]-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27266762
• LogD (pH = 7.4): 1.388493
• Log P: 2.8389554
• 摩尔折射率: 100.4618 cm^3
• 极化性: 37.58761 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.71
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5