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

• ChemBase编号: 514747
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(S(=O)(=O)CC)CCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H29N5O2S/c1-3-24(22,23)21-11-7-8-14(12-21)16-18-17-15(19(16)2)13-20-9-5-4-6-10-20/h14H,3-13H2,1-2H3
• InChIKey: KLNYUYLGSCQONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.37259 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4310101
• LogD (pH = 7.4): -0.13905933
• Log P: -0.020542113
• 摩尔折射率: 96.895 cm^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.12