1-methanesulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 507544
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C14H25N5O2S/c1-17-13(11-18-7-3-4-8-18)15-16-14(17)12-5-9-19(10-6-12)22(2,20)21/h12H,3-11H2,1-2H3
• InChIKey: BJOVOWYFSSXBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methanesulfonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-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): -2.660378
• LogD (pH = 7.4): -1.281884
• Log P: -1.1300154
• 摩尔折射率: 87.5756 cm^3
• 极化性: 33.705555 Å^3
• 极化表面积: 71.33 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: 0.43
• LOG S: -0.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3