N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 706262
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C18H30N6O2/c1-3-24-13-15(14(2)21-24)20-17(26)22-11-7-18(8-12-22,16(19)25)23-9-5-4-6-10-23/h13H,3-12H2,1-2H3,(H2,19,25)(H,20,26)
• InChIKey: QRDOCPUANVVOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(1-ethyl-3-methylpyrazol-4-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~'-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,4'-bipiperidine-1',4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.210955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5069501
• LogD (pH = 7.4): -0.737164
• Log P: 0.017161064
• 摩尔折射率: 113.1743 cm^3
• 极化性: 38.242126 Å^3
• 极化表面积: 96.49 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4