N-(3-chloro-4-methoxyphenyl)-3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 429008
• 分子式: C21H27ClN4O3
• 平均质量: 418.91708
• 单一同位素质量: 418.17716842
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H27ClN4O3/c1-14-11-18(25(2)24-14)21(28)26-10-4-5-15(13-26)6-9-20(27)23-16-7-8-19(29-3)17(22)12-16/h7-8,11-12,15H,4-6,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: HQFHIVAJVDMGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• LOG S: -6.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.44

JChem

• 摩尔折射率: 125.3285 cm^3
• 极化性: 42.749947 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.42627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.415259
• LogD (pH = 7.4): 2.4153779
• Log P: 2.4153795