{1-methyl-4-[(4-phenylphenyl)methyl]piperazin-2-yl}methanol

• ChemBase编号: 657042
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(C(CN(Cc2ccc(c3ccccc3)cc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-20-11-12-21(14-19(20)15-22)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19,22H,11-15H2,1H3
• InChIKey: ZVSABMFANVPBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-4-[(4-phenylphenyl)methyl]piperazin-2-yl}methanol
• IUPAC传统名: {1-methyl-4-[(4-phenylphenyl)methyl]piperazin-2-yl}methanol
• 别名: [4-(biphenyl-4-ylmethyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.055437513
• LogD (pH = 7.4): 1.7044476
• Log P: 2.7786527
• 摩尔折射率: 91.7495 cm^3
• 极化性: 37.22141 Å^3
• 极化表面积: 26.71 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: 2.66
• LOG S: -2.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4