4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methylquinoline

• ChemBase编号: 633957
• 分子式: C20H21ClN4
• 平均质量: 352.86054
• 单一同位素质量: 352.14547437
• SMILES: c1(N2CCN(Cc3c(Cl)cncc3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C20H21ClN4/c1-15-12-20(17-4-2-3-5-19(17)23-15)25-10-8-24(9-11-25)14-16-6-7-22-13-18(16)21/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: VDCYVHBZJUULLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methylquinoline
• IUPAC传统名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methylquinoline
• 别名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2984855
• LogD (pH = 7.4): 2.0598016
• Log P: 3.3282795
• 摩尔折射率: 102.31 cm^3
• 极化性: 40.441017 Å^3
• 极化表面积: 32.26 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: 3.55
• LOG S: -3.8
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3