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

• ChemBase编号: 673891
• 分子式: C18H27FN6O
• 平均质量: 362.4449832
• 单一同位素质量: 362.22303773
• SMILES: n1nn(c(n1)C)CCCN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCCn2nnnc2C)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN6O/c1-15-20-21-22-25(15)9-2-8-23-10-11-24(18(14-23)7-12-26)13-16-3-5-17(19)6-4-16/h3-6,18,26H,2,7-14H2,1H3
• InChIKey: QYSSTSFXKUDMCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1149182
• LogD (pH = 7.4): -0.35214666
• Log P: 0.6983001
• 摩尔折射率: 112.5668 cm^3
• 极化性: 37.709846 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.06
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8