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

• ChemBase编号: 692838
• 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)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-6-7-21-18(10-16)11-19(22(26)24-21)13-25-9-3-5-20(14-25)27-15-17-4-2-8-23-12-17/h2,4,6-8,10-12,20H,3,5,9,13-15H2,1H3,(H,24,26)
• InChIKey: KPKNFYNZXMOJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11926784
• LogD (pH = 7.4): 1.9267782
• Log P: 2.8594794
• 摩尔折射率: 108.8894 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: 2.9
• LOG S: -3.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5