N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 580889
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C(C)(C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H29ClN4O2/c1-22(2,3)19-12-18(25-26-19)13-24-21(29)16-6-9-20(28)27(14-16)11-10-15-4-7-17(23)8-5-15/h4-5,7-8,12,16H,6,9-11,13-14H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: WFPOITUOSCGVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.598605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.076269
• LogD (pH = 7.4): 3.0763845
• Log P: 3.0763862
• 摩尔折射率: 115.054 cm^3
• 极化性: 44.151905 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7