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

• ChemBase编号: 468730
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(CCC(=O)NCc3ccc(cc3)OC)CCC2)n(ccn1)CC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H30N4O2/c1-3-25-14-11-22-21(25)18-5-4-12-24(16-18)13-10-20(26)23-15-17-6-8-19(27-2)9-7-17/h6-9,11,14,18H,3-5,10,12-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: XEKQBBCJSKLUIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7012428
• LogD (pH = 7.4): 0.29374442
• Log P: 1.8993891
• 摩尔折射率: 107.2498 cm^3
• 极化性: 41.3543 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: 1.79
• LOG S: -3.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8