1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 540193
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(c1n(ccc1)C)N1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccn1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-11-4-9-19(24)21(28)25-12-3-6-16(15-25)20(27)23-17-7-2-8-18(14-17)26-13-5-10-22-26/h2,4-5,7-11,13-14,16H,3,6,12,15H2,1H3,(H,23,27)
• InChIKey: FVVFUQVCLDGGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.243881
• LogD (pH = 7.4): 2.2439373
• Log P: 2.243938
• 摩尔折射率: 109.3297 cm^3
• 极化性: 40.82249 Å^3
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.26
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4