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

• ChemBase编号: 770975
• 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)OCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-4-5-21-18(11-16)12-19(22(26)24-21)14-25-9-6-20(7-10-25)27-15-17-3-2-8-23-13-17/h2-5,8,11-13,20H,6-7,9-10,14-15H2,1H3,(H,24,26)
• InChIKey: XUGXNOCZUDRKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-{[4-(pyridin-3-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): -0.5408781
• LogD (pH = 7.4): 1.2604245
• Log P: 2.4020765
• 摩尔折射率: 109.1102 cm^3
• 极化性: 40.990242 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