4-ethyl-1-methyl-3-{[1-(piperidine-1-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 620233
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: S(=O)(=O)(N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1)N1CCCCC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)N2CCCCC2)nn(c1=O)C
• InChI: InChI=1S/C16H29N5O3S/c1-3-21-15(17-18(2)16(21)22)13-14-7-11-20(12-8-14)25(23,24)19-9-5-4-6-10-19/h14H,3-13H2,1-2H3
• InChIKey: DWNIUDOCXQHCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(piperidine-1-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(piperidine-1-sulfonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(piperidin-1-ylsulfonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48312515
• LogD (pH = 7.4): 0.48312598
• Log P: 0.48312598
• 摩尔折射率: 96.5913 cm^3
• 极化性: 37.98956 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3