4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 725618
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H25N3/c1-15-6-4-5-11-22(15)17-13-21(14-17)12-16-9-10-20-19-8-3-2-7-18(16)19/h2-3,7-10,15,17H,4-6,11-14H2,1H3
• InChIKey: JPIQRWVZXGDMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}quinoline
• 别名: 4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.022797216
• LogD (pH = 7.4): 1.604986
• Log P: 3.246125
• 摩尔折射率: 90.8031 cm^3
• 极化性: 37.06058 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.23
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3