1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 741555
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3cc(SC)ccc3)CC2)cc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6OS/c1-29-20-4-2-3-16(13-20)14-26-11-9-17(10-12-26)21(28)23-18-5-7-19(8-6-18)27-15-22-24-25-27/h2-8,13,15,17H,9-12,14H2,1H3,(H,23,28)
• InChIKey: ALZVELSXXZIEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[3-(methylthio)benzyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.254987
• LogD (pH = 7.4): 2.0141249
• Log P: 3.0876966
• 摩尔折射率: 120.9537 cm^3
• 极化性: 45.017178 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5