8-methyl-3-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 430949
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cc1cccc2c1[nH]c(=O)c(c2)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c1-15-3-2-4-16-13-17(20(24)21-19(15)16)14-22-7-5-18(6-8-22)23-9-11-25-12-10-23/h2-4,13,18H,5-12,14H2,1H3,(H,21,24)
• InChIKey: UYIRGWLSPVBYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 8-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1517072
• LogD (pH = 7.4): 0.25368446
• Log P: 1.7423953
• 摩尔折射率: 102.7046 cm^3
• 极化性: 38.620567 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.51
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3