3-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}prop-2-yn-1-ol

• ChemBase编号: 398286
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(CC(N(Cc2ccc(C#CCO)cc2)CC1)C)c1ccccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-18-16-23(21-7-3-2-4-8-21)14-13-22(18)17-20-11-9-19(10-12-20)6-5-15-24/h2-4,7-12,18,24H,13-17H2,1H3
• InChIKey: QPLXPACXILOPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}prop-2-yn-1-ol
• IUPAC传统名: 3-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}prop-2-yn-1-ol
• 别名: 3-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}prop-2-yn-1-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1632313
• LogD (pH = 7.4): 2.9371402
• Log P: 3.7759516
• 摩尔折射率: 98.0159 cm^3
• 极化性: 37.98188 Å^3
• 极化表面积: 26.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.86
• 极化表面积: 26.71 Å^2