1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 785715
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(C(=O)NCc2ccc(cc2)C)CC1)C)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-4-6-18(7-5-15)14-23-22(28)19-10-12-26(13-11-19)21(27)9-8-20-16(2)17(3)24-25-20/h4-7,19H,8-14H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: KAKXTEGLQWUYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N-(4-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3145545
• LogD (pH = 7.4): 2.3147905
• Log P: 2.3147936
• 摩尔折射率: 111.7913 cm^3
• 极化性: 42.12184 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6