N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 405457
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(ncc1)CC)CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C21H30N4O3/c1-4-20-22-9-13-25(20)14-10-23-21(26)16-5-6-18(19(15-16)27-3)28-17-7-11-24(2)12-8-17/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3,(H,23,26)
• InChIKey: BKDZOPSQTCYIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.683154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3337452
• LogD (pH = 7.4): 0.22383541
• Log P: 1.4895532
• 摩尔折射率: 109.4187 cm^3
• 极化性: 41.903954 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8