2-(1-methyl-4-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 647922
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-12-13-26(16-20(25)11-14-28)21-22-23-24-27(21)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,28H,11-16H2,1H3
• InChIKey: CIASAFJCXMRBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperazin-2-yl)ethanol
• 别名: 2-{4-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.982223
• LogD (pH = 7.4): 2.5336661
• Log P: 2.7934484
• 摩尔折射率: 124.0633 cm^3
• 极化性: 43.13608 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.38
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6