4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol

• ChemBase编号: 853714
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: c1(c2cc(CN3CCN(CC3)c3ccccc3)c(cc2)O)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1ccc(c(c1)CN1CCN(CC1)c1ccccc1)O
• InChI: InChI=1S/C27H27N3O/c1-20-17-25(24-9-5-6-10-26(24)28-20)21-11-12-27(31)22(18-21)19-29-13-15-30(16-14-29)23-7-3-2-4-8-23/h2-12,17-18,31H,13-16,19H2,1H3
• InChIKey: RVJWDMFHPKBBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol
• IUPAC传统名: 4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol
• 别名: 4-(2-methyl-4-quinolinyl)-2-[(4-phenyl-1-piperazinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.046223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0594451
• LogD (pH = 7.4): 3.879104
• Log P: 4.4030194
• 摩尔折射率: 126.7792 cm^3
• 极化性: 51.17998 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 5.11
• LOG S: -5.96
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4