2-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 699625
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21-9-8-19(18-6-2-1-3-7-18)20(21)13-22(27)25-11-4-5-17(15-25)14-24-12-10-23-16-24/h1-3,6-7,10,12,16-17H,4-5,8-9,11,13-15H2
• InChIKey: XHHBNZMPCCBAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 17.179165
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6022909
• LogD (pH = 7.4): 2.0665026
• Log P: 2.1348805
• 摩尔折射率: 105.4475 cm^3
• 极化性: 40.32948 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5