N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 525442
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24(2)21(28)16-25-14-11-18(12-15-25)26-19(10-13-22-26)23-20(27)9-8-17-6-4-3-5-7-17/h3-7,10,13,18H,8-9,11-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: IFMMFWOHWAUQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-(1-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8921457
• LogD (pH = 7.4): 0.7665232
• Log P: 1.1522146
• 摩尔折射率: 121.5519 cm^3
• 极化性: 41.95528 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7