N,N-dimethyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 730008
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCC(c2nc(n[nH]2)C)CC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-18-16(20-19-12)13-7-9-22(10-8-13)26(24,25)15-6-4-5-14(11-15)17(23)21(2)3/h4-6,11,13H,7-10H2,1-3H3,(H,18,19,20)
• InChIKey: VAIMLFLCGSHEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-ylsulfonyl]benzamide
• 别名: N,N-dimethyl-3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.136775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9658084
• LogD (pH = 7.4): 0.95834893
• Log P: 0.9660161
• 摩尔折射率: 100.6039 cm^3
• 极化性: 37.943996 Å^3
• 极化表面积: 99.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.2
• 极化表面积: 99.26 Å^2