3-(4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 640202
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC1)CCCO)c1cc(ccc1)C
• Canonical SMILES: OCCCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C25H31N3O/c1-19-5-3-6-22(15-19)25-23(17-21-8-7-20(2)16-24(21)26-25)18-28-12-10-27(11-13-28)9-4-14-29/h3,5-8,15-17,29H,4,9-14,18H2,1-2H3
• InChIKey: WCKPMKXDCTUHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-1-piperazinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3240892
• LogD (pH = 7.4): 3.0324585
• Log P: 4.349193
• 摩尔折射率: 120.5764 cm^3
• 极化性: 49.270355 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6