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

• ChemBase编号: 730975
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(cc2)NC(=O)C)nn(c1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-19(22-23(3)20(25)27)13-16-9-11-24(12-10-16)14-17-5-7-18(8-6-17)21-15(2)26/h5-8,16H,4,9-14H2,1-3H3,(H,21,26)
• InChIKey: QGBMSOYRUCVDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2718269
• LogD (pH = 7.4): 0.36098135
• Log P: 1.8817124
• 摩尔折射率: 107.4846 cm^3
• 极化性: 40.4474 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6