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

• ChemBase编号: 458411
• 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)N(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H31N7O/c1-20(2)17(25)24-7-5-14(6-8-24)16-19-18-15(22(16)4)13-23-11-9-21(3)10-12-23/h14H,5-13H2,1-4H3
• InChIKey: LQIUGAKBXKYUNW-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• LOG S: -2.85
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.24

JChem

• 摩尔折射率: 100.9538 cm^3
• 极化性: 37.75715 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3609412
• LogD (pH = 7.4): -1.6268654
• Log P: -1.0699255