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

• ChemBase编号: 844694
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCCC2)C)CCC1)C(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C(C)C)CN1CCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-14(2)25(23,24)22-11-7-8-15(12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3
• InChIKey: QDNUWSIYNJKVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• 别名: 1-(isopropylsulfonyl)-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): -0.86224586
• LogD (pH = 7.4): 0.4297049
• Log P: 0.5482221
• 摩尔折射率: 101.4376 cm^3
• 极化性: 39.207764 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: 1.92
• LOG S: -2.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4