3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase编号: 729443
• 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(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)CCCn1nnnc1C)F
• InChI: InChI=1S/C18H25F2N5/c1-14-21-22-23-25(14)12-4-11-24-10-3-5-15(13-24)8-9-16-17(19)6-2-7-18(16)20/h2,6-7,15H,3-5,8-13H2,1H3
• InChIKey: KKLDWGPKAQOQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: 3-[2-(2,6-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): -0.29235366
• LogD (pH = 7.4): 1.0348363
• Log P: 3.078065
• 摩尔折射率: 107.2032 cm^3
• 极化性: 35.17749 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: 3.38
• LOG S: -3.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7