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

• ChemBase编号: 362953
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nc(cc1C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H25ClN4O2/c1-14-11-15(2)25(23-14)10-9-22-20(27)17-5-8-19(26)24(13-17)12-16-3-6-18(21)7-4-16/h3-4,6-7,11,17H,5,8-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: BTJCXTSUETVKQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7700715
• LogD (pH = 7.4): 1.7730135
• Log P: 1.773051
• 摩尔折射率: 116.7114 cm^3
• 极化性: 40.401768 Å^3
• 极化表面积: 67.23 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: 2.34
• LOG S: -4.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6