3-(2-methoxybenzoyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 583751
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H24N4O3/c1-25-11-6-9-19(25)17-13-18(24-23-17)22(28)26-12-5-7-15(14-26)21(27)16-8-3-4-10-20(16)29-2/h3-4,6,8-11,13,15H,5,7,12,14H2,1-2H3,(H,23,24)
• InChIKey: SSDMMPHDKOBJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: (2-methoxyphenyl)(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 9.347601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5775754
• LogD (pH = 7.4): 2.5728934
• Log P: 2.5776463
• 摩尔折射率: 111.3001 cm^3
• 极化性: 42.872955 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4