1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 537919
• 分子式: C14H21F3N8
• 平均质量: 358.3653496
• 单一同位素质量: 358.18412737
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCn1nnnc1)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCn1cnnn1)CC(F)(F)F
• InChI: InChI=1S/C14H21F3N8/c1-23-5-2-11(3-6-23)8-12-19-13(4-7-24-10-18-21-22-24)25(20-12)9-14(15,16)17/h10-11H,2-9H2,1H3
• InChIKey: AKMYOKLZDAXQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0745845
• LogD (pH = 7.4): -0.3899103
• Log P: 1.1447588
• 摩尔折射率: 110.627 cm^3
• 极化性: 31.130678 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.92
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7