propyl 4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 388556
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)OCCC)CC1)C)Cc1ccccc1
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-13-26-19(25)22-11-9-16(10-12-22)17-20-21(2)18(24)23(17)14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: BQJIPPLJPSPMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: propyl 4-(4-benzyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: propyl 4-(4-benzyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8241084
• LogD (pH = 7.4): 2.8241084
• Log P: 2.8241084
• 摩尔折射率: 98.4653 cm^3
• 极化性: 37.802555 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.6
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6