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

• ChemBase编号: 492359
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(CC(=O)NCCc3ccc(cc3)OC)CCC2)n(ccn1)CC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H30N4O2/c1-3-25-14-12-23-21(25)18-5-4-13-24(15-18)16-20(26)22-11-10-17-6-8-19(27-2)9-7-17/h6-9,12,14,18H,3-5,10-11,13,15-16H2,1-2H3,(H,22,26)
• InChIKey: SCNVSJWKTSDNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47054607
• LogD (pH = 7.4): 1.59974
• Log P: 1.9510376
• 摩尔折射率: 107.3054 cm^3
• 极化性: 41.35633 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: 2.68
• LOG S: -4.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8