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

• ChemBase编号: 852636
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H21F2N5O/c22-18-8-3-9-19(23)17(18)11-10-14-5-4-12-28(13-14)21(29)16-7-2-1-6-15(16)20-24-26-27-25-20/h1-3,6-9,14H,4-5,10-13H2,(H,24,25,26,27)
• InChIKey: BBWQVXFIBWDGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 2.4730113
• Log P: 4.0754824
• 摩尔折射率: 118.6354 cm^3
• 极化性: 39.55278 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1332936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8860672

Provided by Chembridge

• Log P: 2.92
• LOG S: -4.59
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1