4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 538629
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(Nc1c(cc(cc1C)C)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NC(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H30N4O/c1-15-13-16(2)20(17(3)14-15)23-21(26)25-10-6-19(7-11-25)5-9-24-12-8-22-18(24)4/h8,12-14,19H,5-7,9-11H2,1-4H3,(H,23,26)
• InChIKey: PMMUYROHMUTKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)piperidine-1-carboxamide
• 别名: N-mesityl-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.717483
• LogD (pH = 7.4): 3.485319
• Log P: 3.7303958
• 摩尔折射率: 107.8239 cm^3
• 极化性: 40.049393 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: 2.9
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4