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

• ChemBase编号: 745495
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-15-7-6-9-19(16(15)2)22-20(25)24-12-5-4-8-18(24)10-13-23-14-11-21-17(23)3/h6-7,9,11,14,18H,4-5,8,10,12-13H2,1-3H3,(H,22,25)
• InChIKey: WLNILYIKDIWUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3388202
• LogD (pH = 7.4): 3.1067457
• Log P: 3.35169
• 摩尔折射率: 102.5323 cm^3
• 极化性: 38.36469 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4