4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 486774
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-26-16-15-23-14-11-21-19(23)18-8-12-24(13-9-18)20(25)22-10-7-17-5-3-2-4-6-17/h2-6,11,14,18H,7-10,12-13,15-16H2,1H3,(H,22,25)
• InChIKey: YDSNXTZFPLPQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.14
• LOG S: -3.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.0989118
• LogD (pH = 7.4): 1.7418267
• Log P: 1.7713261
• 摩尔折射率: 102.3322 cm^3
• 极化性: 39.21932 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.259409
• 质子受体: 3
• 质子供体: 1