1-methanesulfonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 856026
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(S(=O)(=O)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C)Cn1ccnc1C
• InChI: InChI=1S/C14H22N6O2S/c1-11-15-6-8-19(11)10-13-16-17-14(18(13)2)12-5-4-7-20(9-12)23(3,21)22/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: BIDGRIXWRKVROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-methanesulfonyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3736439
• LogD (pH = 7.4): -1.5908612
• Log P: -1.3685583
• 摩尔折射率: 88.2427 cm^3
• 极化性: 33.672455 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.62
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3