1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 748826
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H25N3O2/c28-23(13-17-27-16-5-14-25-27)26-15-4-8-22(18-26)24(29)21-11-9-20(10-12-21)19-6-2-1-3-7-19/h1-3,5-7,9-12,14,16,22H,4,8,13,15,17-18H2
• InChIKey: HRGWSZSSCAZBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-biphenylyl{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.387398
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.386859
• LogD (pH = 7.4): 3.3869922
• Log P: 3.386994
• 摩尔折射率: 124.5422 cm^3
• 极化性: 44.806107 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6