4-ethyl-3-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 583455
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)Cc2n[nH]c(=O)n2CC)cc2c1OCO2
• InChI: InChI=1S/C19H26N4O4/c1-3-23-17(20-21-19(23)24)10-13-4-6-22(7-5-13)11-14-8-15(25-2)18-16(9-14)26-12-27-18/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,24)
• InChIKey: GOWRSRHQNDNXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.519342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6591728
• LogD (pH = 7.4): 1.1116642
• Log P: 1.8858882
• 摩尔折射率: 99.955 cm^3
• 极化性: 38.746155 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 81.61 Å^2
• 可自由旋转的化学键: 6