1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 832578
• 分子式: C19H26F3N5
• 平均质量: 381.4384496
• 单一同位素质量: 381.21403052
• SMILES: n1nn(c(n1)C)CCCN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H26F3N5/c1-15-23-24-25-27(15)13-5-12-26-11-4-6-16(14-26)9-10-17-7-2-3-8-18(17)19(20,21)22/h2-3,7-8,16H,4-6,9-14H2,1H3
• InChIKey: KRCMLBJLSSAONG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25663334
• LogD (pH = 7.4): 1.4394815
• Log P: 3.6705093
• 摩尔折射率: 112.7441 cm^3
• 极化性: 36.83988 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.23
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8