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

• ChemBase编号: 508295
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C18H26FN5/c1-15-20-21-22-24(15)13-3-12-23-11-2-4-17(14-23)6-5-16-7-9-18(19)10-8-16/h7-10,17H,2-6,11-14H2,1H3
• InChIKey: ALTGUDYPOJIREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48950645
• LogD (pH = 7.4): 0.64435846
• Log P: 2.9353628
• 摩尔折射率: 106.9868 cm^3
• 极化性: 35.465027 Å^3
• 极化表面积: 46.84 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: 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