2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]quinoline

• ChemBase编号: 366468
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(N2CC(OCc3cnccc3)CCC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O/c1-16-12-21(19-8-2-3-9-20(19)23-16)24-11-5-7-18(14-24)25-15-17-6-4-10-22-13-17/h2-4,6,8-10,12-13,18H,5,7,11,14-15H2,1H3
• InChIKey: NXFMZRVWQZXYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]quinoline
• IUPAC传统名: 2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]quinoline
• 别名: 2-methyl-4-[3-(3-pyridinylmethoxy)-1-piperidinyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4458935
• LogD (pH = 7.4): 2.10881
• Log P: 3.2957041
• 摩尔折射率: 99.7098 cm^3
• 极化性: 39.58894 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.14
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4