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

• ChemBase编号: 363210
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C20H27N3O3/c1-4-23-11-9-21-19(23)14-22-10-5-6-16(13-22)20(24)15-7-8-17(25-2)18(12-15)26-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
• InChIKey: HQLIIUYULAWEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.538916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0011766
• LogD (pH = 7.4): 2.0410075
• Log P: 2.1177378
• 摩尔折射率: 101.4992 cm^3
• 极化性: 39.114613 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4