N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 329682
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)C1CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H27N5O2/c1-15(27)23-18-6-2-16(3-7-18)14-25-12-9-19(10-13-25)26-20(8-11-22-26)24-21(28)17-4-5-17/h2-3,6-8,11,17,19H,4-5,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: FPZWSXFYOJJPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.391428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3519788
• LogD (pH = 7.4): 0.40444067
• Log P: 1.496893
• 摩尔折射率: 121.4036 cm^3
• 极化性: 41.21395 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -5.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6