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

• ChemBase编号: 658147
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCCC2)C)CCC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C1CC1)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-20-16(13-21-9-3-2-4-10-21)18-19-17(20)14-6-5-11-22(12-14)25(23,24)15-7-8-15/h14-15H,2-13H2,1H3
• InChIKey: ZNACHNDEKXMTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopropanesulfonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylsulfonyl)-3-[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): -1.1700643
• LogD (pH = 7.4): 0.12188647
• Log P: 0.24040368
• 摩尔折射率: 99.4814 cm^3
• 极化性: 38.488316 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: 1.41
• LOG S: -2.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4