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

• ChemBase编号: 629898
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14(25)21-17-5-3-16(4-6-17)13-23-11-8-18(9-12-23)24-19(7-10-20-24)22-15(2)26/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: XEVUAKVFIQYVFI-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)acetamide
• IUPAC传统名: N-(2-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.540813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1319263
• LogD (pH = 7.4): -0.37553334
• Log P: 0.71709687
• 摩尔折射率: 114.0044 cm^3
• 极化性: 38.26042 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.55
• LOG S: -4.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5