1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 677719
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-2-18-22-10-13-23(18)12-9-19(25)24-11-3-4-16(14-24)20(26)15-5-7-17(21)8-6-15/h5-8,10,13,16H,2-4,9,11-12,14H2,1H3
• InChIKey: OSZZPKAFELHRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (4-chlorophenyl){1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.351437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8508048
• LogD (pH = 7.4): 2.6478198
• Log P: 2.84476
• 摩尔折射率: 102.2265 cm^3
• 极化性: 39.327583 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: 3.28
• LOG S: -4.19
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5