3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 848719
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H29N3O3/c1-5-20-22-14(2)18(23-20)13-24-10-6-7-15(12-24)21(25)17-9-8-16(26-3)11-19(17)27-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,23)
• InChIKey: GSMNGJLDQFOHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: (2,4-dimethoxyphenyl){1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.455685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.102469064
• LogD (pH = 7.4): 2.02898
• Log P: 2.339059
• 摩尔折射率: 106.0635 cm^3
• 极化性: 40.882313 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4