methyl 4-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate

• ChemBase编号: 436969
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ccc(C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c1-3-22-17(12-14-8-10-20-11-9-14)21-23(19(22)25)13-15-4-6-16(7-5-15)18(24)26-2/h4-7,14,20H,3,8-13H2,1-2H3
• InChIKey: CJMSEZAWHHAPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-ethyl-5-oxo-3-(4-piperidinylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96713203
• LogD (pH = 7.4): -0.5101397
• Log P: 2.2644312
• 摩尔折射率: 99.3522 cm^3
• 极化性: 38.15482 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7