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

• ChemBase编号: 610424
• 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(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(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)12-15-4-3-10-24(13-15)11-9-14-5-7-16(27-2)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H2,20,21,22,26)
• InChIKey: CQZWLCZZXDUTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-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-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
• 别名: N-({1-[2-(4-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: 7.537373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6779757
• LogD (pH = 7.4): -0.21986298
• Log P: 0.035257086
• 摩尔折射率: 102.5772 cm^3
• 极化性: 39.24238 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