2-[(3-phenylpiperazin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 790267
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(NCC1)c1ccccc1
• Canonical SMILES: Oc1cc(CN2CCNC(C2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C20H21N3O/c24-20-12-16(22-18-9-5-4-8-17(18)20)13-23-11-10-21-19(14-23)15-6-2-1-3-7-15/h1-9,12,19,21H,10-11,13-14H2,(H,22,24)
• InChIKey: KIXNHVVIENZWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-phenylpiperazin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 2-[(3-phenylpiperazin-1-yl)methyl]quinolin-4-ol
• 别名: 2-[(3-phenylpiperazin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.32769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25074288
• LogD (pH = 7.4): 1.9000633
• Log P: 3.0985157
• 摩尔折射率: 95.0189 cm^3
• 极化性: 38.751934 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.2
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3