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

• ChemBase编号: 497070
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccncc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N2O2/c29-25(13-8-20-14-16-27-17-15-20)28-18-4-7-24(19-28)26(30)23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-3,5-6,9-12,14-17,24H,4,7-8,13,18-19H2
• InChIKey: BNXUKBXEDPELLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.387407
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9922166
• LogD (pH = 7.4): 4.1070414
• Log P: 4.1087823
• 摩尔折射率: 118.6065 cm^3
• 极化性: 47.12977 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.12
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6