4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 735541
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)NCCc2ccc(cc2)OC)CC1)CC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O3/c1-3-24-17(21-22-19(24)26)15-9-12-23(13-10-15)18(25)20-11-8-14-4-6-16(27-2)7-5-14/h4-7,15H,3,8-13H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: BPXSXGAWGMRSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.509669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4797353
• LogD (pH = 7.4): 1.4794275
• Log P: 1.4797393
• 摩尔折射率: 102.2126 cm^3
• 极化性: 38.936813 Å^3
• 极化表面积: 86.27 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: 2
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6