N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase编号: 647189
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)NCC2CN(C(=O)Cc3nc[nH]c3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O4/c1-27-17-7-3-6-16(19(17)28-2)20(26)22-10-14-5-4-8-24(12-14)18(25)9-15-11-21-13-23-15/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: OQOKIWBVIMCXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-{[1-(1H-imidazol-4-ylacetyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.937833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12701511
• LogD (pH = 7.4): 0.55300826
• Log P: 0.58979774
• 摩尔折射率: 104.7057 cm^3
• 极化性: 39.861702 Å^3
• 极化表面积: 96.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.14
• 极化表面积: 96.55 Å^2