2-(1H-imidazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 357943
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1c[nH]cn1)C
• InChI: InChI=1S/C21H30N4O2/c1-24(21(26)12-19-13-22-16-23-19)14-17-6-5-10-25(15-17)11-9-18-7-3-4-8-20(18)27-2/h3-4,7-8,13,16-17H,5-6,9-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: ZNJYTBKOADTAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(1H-imidazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.28

JChem

• 摩尔折射率: 107.5651 cm^3
• 极化性: 41.438877 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.99876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9845811
• LogD (pH = 7.4): 0.31476533
• Log P: 1.9032106