2-{3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 461935
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H29N5O2/c23-20(28)15-26-10-4-7-18(14-26)22(29)27-11-8-17(9-12-27)21-19(13-24-25-21)16-5-2-1-3-6-16/h1-3,5-6,13,17-18H,4,7-12,14-15H2,(H2,23,28)(H,24,25)
• InChIKey: YPVNCXSJERIAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.283891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2110606
• LogD (pH = 7.4): 0.43251836
• Log P: 0.79528373
• 摩尔折射率: 113.3021 cm^3
• 极化性: 44.510536 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.65
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5