(2-{2-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 568550
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)OC)OC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)12-13-24-11-9-22-20(24)17-6-5-10-25(15-17)21(26)16-7-8-18(27-3)19(14-16)28-4/h7-9,11,14,17H,5-6,10,12-13,15H2,1-4H3
• InChIKey: NGIWCICVOQSTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8563613
• LogD (pH = 7.4): 0.099111594
• Log P: 1.6284206
• 摩尔折射率: 109.8097 cm^3
• 极化性: 41.90035 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 1.78
• LOG S: -3.54
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7