N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 835818
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H27N5O3/c1-23(18(25)17-20-19(26)22-21-17)12-14-6-5-10-24(13-14)11-9-15-7-3-4-8-16(15)27-2/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H2,20,21,22,26)
• InChIKey: PFYPHMSRPZGSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5315895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6156514
• LogD (pH = 7.4): -0.12338913
• Log P: 0.1277751
• 摩尔折射率: 102.5772 cm^3
• 极化性: 39.24386 Å^3
• 极化表面积: 86.27 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: 2
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7