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

• ChemBase编号: 842846
• 分子式: C18H25F2N5
• 平均质量: 349.4214064
• 单一同位素质量: 349.20780227
• SMILES: n1nn(c(n1)C)CCCN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C18H25F2N5/c1-14-21-22-23-25(14)11-3-10-24-9-2-4-16(13-24)6-5-15-7-8-17(19)18(20)12-15/h7-8,12,16H,2-6,9-11,13H2,1H3
• InChIKey: YYLPCORIFSLBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)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): -0.33661386
• LogD (pH = 7.4): 0.8428819
• Log P: 3.078065
• 摩尔折射率: 107.2032 cm^3
• 极化性: 35.172318 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: 3.25
• LOG S: -3.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7