2-methoxy-2-phenyl-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 529638
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)22-11-9-21(10-12-22)19-30-17-14-24(15-18-30)31-25(13-16-28-31)29-27(32)26(33-3)23-7-5-4-6-8-23/h4-13,16,20,24,26H,14-15,17-19H2,1-3H3,(H,29,32)
• InChIKey: NKYQUQZPFSDXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(2-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(4-isopropylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4809263
• LogD (pH = 7.4): 3.1942375
• Log P: 4.4867034
• 摩尔折射率: 144.1435 cm^3
• 极化性: 50.953247 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6