3-(2-methyl-1H-imidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 493371
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C25H27N3O2/c1-19-26-14-17-27(19)16-13-24(29)28-15-5-8-23(18-28)25(30)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-4,6-7,9-12,14,17,23H,5,8,13,15-16,18H2,1H3
• InChIKey: UJHGTZBABHOAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
• 别名: 4-biphenylyl{1-[3-(2-methyl-1H-imidazol-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): 2.1749346
• LogD (pH = 7.4): 2.9436903
• Log P: 3.1874046
• 摩尔折射率: 117.931 cm^3
• 极化性: 46.57801 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: 3.85
• LOG S: -5.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6