N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 830144
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(cc([nH]1)CN(C(=O)C1CN(C(=O)COC)CCC1)C)C(C)(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,3)15-9-14(19-20-15)11-21(4)17(24)13-7-6-8-22(10-13)16(23)12-25-5/h9,13H,6-8,10-12H2,1-5H3,(H,19,20)
• InChIKey: OJXZWQDVTNOMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(methoxyacetyl)-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99137235
• LogD (pH = 7.4): 0.99192756
• Log P: 0.9919347
• 摩尔折射率: 97.0276 cm^3
• 极化性: 37.08614 Å^3
• 极化表面积: 78.53 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: 1.16
• LOG S: -2.74
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6