N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 516578
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-4-5-18(14-16(15)2)22-20(25)24-9-6-17(7-10-24)19-21-8-11-23(19)12-13-26-3/h4-5,8,11,14,17H,6-7,9-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: VDXRTNRGBUVWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(3,4-dimethylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.804035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1301887
• LogD (pH = 7.4): 2.7731035
• Log P: 2.802603
• 摩尔折射率: 104.6054 cm^3
• 极化性: 39.053665 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5