N-(1-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 608835
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O2/c1-20(2)18-22-8-10-23(11-9-22)27(33)30-16-13-24(14-17-30)31-25(12-15-28-31)29-26(32)19-21-6-4-3-5-7-21/h3-12,15,20,24H,13-14,16-19H2,1-2H3,(H,29,32)
• InChIKey: XKGOAHOWXWGRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-{1-[1-(4-isobutylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3598256
• LogD (pH = 7.4): 4.3598986
• Log P: 4.3599
• 摩尔折射率: 142.9842 cm^3
• 极化性: 49.80494 Å^3
• 极化表面积: 67.23 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: 3.65
• LOG S: -8.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6