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

• ChemBase编号: 575033
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O/c1-16-13-21(23-20-7-3-2-6-19(16)20)24-11-8-18(9-12-24)25-15-17-5-4-10-22-14-17/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3
• InChIKey: URWJGWHSMSDJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinoline
• IUPAC传统名: 4-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinoline
• 别名: 4-methyl-2-[4-(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): 2.6840527
• LogD (pH = 7.4): 3.7494943
• Log P: 3.81481
• 摩尔折射率: 100.6938 cm^3
• 极化性: 39.589725 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: 2.25
• LOG S: -2.25
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4