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

• ChemBase编号: 337883
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)CC)C1CCN(CCC(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H30N4O2/c1-3-25-15-11-22-21(25)17-8-12-24(13-9-17)14-10-20(26)23-16-18-6-4-5-7-19(18)27-2/h4-7,11,15,17H,3,8-10,12-14,16H2,1-2H3,(H,23,26)
• InChIKey: HHNJKZDXLXCFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.297919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0778027
• LogD (pH = 7.4): 0.13723198
• Log P: 1.7434818
• 摩尔折射率: 107.4038 cm^3
• 极化性: 41.354923 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8