4-methyl-1-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 845689
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-16-14-21(26)25(20-5-3-2-4-19(16)20)15-22(27)24-12-8-18(9-13-24)17-6-10-23-11-7-17/h2-7,10-11,14,18H,8-9,12-13,15H2,1H3
• InChIKey: LDROTKWQFGUFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}quinolin-2-one
• 别名: 4-methyl-1-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.272108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8173711
• LogD (pH = 7.4): 1.9307966
• Log P: 1.9325126
• 摩尔折射率: 105.006 cm^3
• 极化性: 40.05479 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.96
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3