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

• ChemBase编号: 553717
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)NCC2CN(Cc3n(ccn3)CC)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C21H30N4O3/c1-4-25-12-10-22-19(25)15-24-11-6-7-16(14-24)13-23-21(26)17-8-5-9-18(27-2)20(17)28-3/h5,8-10,12,16H,4,6-7,11,13-15H2,1-3H3,(H,23,26)
• InChIKey: HFBZLJJOZLAUQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09725111
• LogD (pH = 7.4): 1.3026953
• Log P: 1.5208368
• 摩尔折射率: 109.6695 cm^3
• 极化性: 41.902554 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.71
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5