N-ethyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

• ChemBase编号: 603496
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C17H31N7O/c1-4-18-17(25)24-7-5-14(6-8-24)16-20-19-15(22(16)3)13-23-11-9-21(2)10-12-23/h14H,4-13H2,1-3H3,(H,18,25)
• InChIKey: ZWMPEPFWGGPNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-ethyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2278092
• LogD (pH = 7.4): -1.4937334
• Log P: -0.9367936
• 摩尔折射率: 100.8057 cm^3
• 极化性: 37.75715 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.97
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4