1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 477009
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C26H26N2O2/c29-25(16-15-24-10-4-5-17-27-24)28-18-6-9-23(19-28)26(30)22-13-11-21(12-14-22)20-7-2-1-3-8-20/h1-5,7-8,10-14,17,23H,6,9,15-16,18-19H2
• InChIKey: ZHVDROZKQHCTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 4-biphenylyl{1-[3-(2-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): 3.936539
• LogD (pH = 7.4): 3.982083
• Log P: 3.9826984
• 摩尔折射率: 118.1827 cm^3
• 极化性: 47.130424 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: -5.44
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6