N-{1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase编号: 421150
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(C(CC(C)C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CC(CC(N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)17-19(3)26-15-12-21(13-16-26)27-22(11-14-24-27)25-23(28)10-9-20-7-5-4-6-8-20/h4-8,11,14,18-19,21H,9-10,12-13,15-17H2,1-3H3,(H,25,28)
• InChIKey: BPMVXZSZXCQKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC传统名: N-{2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• 别名: N-{1-[1-(1,3-dimethylbutyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.5181465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6111966
• LogD (pH = 7.4): 1.5985998
• Log P: 4.061315
• 摩尔折射率: 126.6927 cm^3
• 极化性: 44.439415 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7