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

• ChemBase编号: 692087
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C26H26N2O3/c29-25(16-13-22-8-4-5-17-27-22)28-18-6-7-21(19-28)26(30)20-11-14-24(15-12-20)31-23-9-2-1-3-10-23/h1-5,8-12,14-15,17,21H,6-7,13,16,18-19H2
• InChIKey: LKFOHWBBLWGRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (4-phenoxyphenyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.502457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7896006
• LogD (pH = 7.4): 3.835145
• Log P: 3.83576
• 摩尔折射率: 119.2873 cm^3
• 极化性: 46.459328 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.98
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7