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

• ChemBase编号: 739807
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCCC2)C)CC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C1CC1)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-20-16(13-21-9-3-2-4-10-21)18-19-17(20)14-7-11-22(12-8-14)25(23,24)15-5-6-15/h14-15H,2-13H2,1H3
• InChIKey: ADFIPLMGMLXDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopropanesulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylsulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3271528
• LogD (pH = 7.4): -0.03431693
• Log P: 0.08449623
• 摩尔折射率: 99.6354 cm^3
• 极化性: 38.48839 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4