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

• ChemBase编号: 684926
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=c1c(CN2CCCC(C2)OCc2ccccn2)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-21-10-3-2-7-17(21)13-18(22(24)26)14-25-12-6-9-20(15-25)27-16-19-8-4-5-11-23-19/h2-5,7-8,10-11,13,20H,6,9,12,14-16H2,1H3
• InChIKey: IVJZMRWFEKUDSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3963225
• LogD (pH = 7.4): 1.3818352
• Log P: 2.291596
• 摩尔折射率: 106.4419 cm^3
• 极化性: 41.069195 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.73
• LOG S: -2.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5