1-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 696062
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(nn(c1=O)Cc1cc2c(OCO2)cc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc2c(c1)OCO2)C1CCCNC1
• InChI: InChI=1S/C17H22N4O3/c1-2-20-16(13-4-3-7-18-9-13)19-21(17(20)22)10-12-5-6-14-15(8-12)24-11-23-14/h5-6,8,13,18H,2-4,7,9-11H2,1H3
• InChIKey: RNYVJDFGKWITFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-piperidin-3-yl-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: 1
• LogD (pH = 5.5): -1.2841231
• LogD (pH = 7.4): -0.032953836
• Log P: 1.8514936
• 摩尔折射率: 88.3647 cm^3
• 极化性: 34.371136 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4