3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase编号: 622613
• 分子式: C18H26FN5
• 平均质量: 331.4309432
• 单一同位素质量: 331.21722408
• SMILES: n1nn(c(n1)C)CCCN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C18H26FN5/c1-15-20-21-22-24(15)13-5-12-23-11-4-6-16(14-23)9-10-17-7-2-3-8-18(17)19/h2-3,7-8,16H,4-6,9-14H2,1H3
• InChIKey: NVKDEPQCVAAZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46803397
• LogD (pH = 7.4): 0.7558146
• Log P: 2.9353628
• 摩尔折射率: 106.9868 cm^3
• 极化性: 35.466763 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.42
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7