3-(methanesulfonylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 485240
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)11-15-5-3-7-21(9-15)17(23)20-16-6-2-4-14(8-16)10-22-13-18-12-19-22/h2,4,6,8,12-13,15H,3,5,7,9-11H2,1H3,(H,20,23)
• InChIKey: GYBZCDYVIISTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(methanesulfonylmethyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(methylsulfonyl)methyl]-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019634623
• LogD (pH = 7.4): -0.019415354
• Log P: -0.019412074
• 摩尔折射率: 112.7134 cm^3
• 极化性: 38.176617 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.58
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5