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

• ChemBase编号: 409344
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(N(Cc3occc3)CC2)CCO)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H24N6O2/c26-10-7-17-13-24(8-9-25(17)14-18-2-1-11-27-18)12-15-3-5-16(6-4-15)19-20-22-23-21-19/h1-6,11,17,26H,7-10,12-14H2,(H,20,21,22,23)
• InChIKey: VAKCJAGLSBPAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2-furylmethyl)-4-[4-(2H-tetrazol-5-yl)benzyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 7.6589184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49674514
• LogD (pH = 7.4): 1.1678419
• Log P: 1.2089376
• 摩尔折射率: 115.8444 cm^3
• 极化性: 39.788742 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.98
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 7