6-methyl-3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 791386
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-16-5-6-21-17(12-16)13-18(22(26)24-21)14-25-10-7-20(8-11-25)27-15-19-4-2-3-9-23-19/h2-6,9,12-13,20H,7-8,10-11,14-15H2,1H3,(H,24,26)
• InChIKey: BGMJMVDVMSSDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39471185
• LogD (pH = 7.4): 1.3630655
• Log P: 2.4835482
• 摩尔折射率: 108.588 cm^3
• 极化性: 40.991383 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5