2-(3-methyl-1H-pyrazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 399774
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Cn1ccc(n1)C
• InChI: InChI=1S/C24H25N3O2/c1-18-13-15-27(25-18)17-23(28)26-14-5-8-22(16-26)24(29)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-13,15,22H,5,8,14,16-17H2,1H3
• InChIKey: XDLDIQNUECUPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethanone
• 别名: 4-biphenylyl{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.386642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2804656
• LogD (pH = 7.4): 3.2813401
• Log P: 3.2813513
• 摩尔折射率: 124.4343 cm^3
• 极化性: 44.72327 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 4.2
• LOG S: -5.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5