3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 673677
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCn3c(ncc3)CC)cc2)CC(CCC1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-19-22-10-13-25(19)14-11-23-21(28)24-18-8-6-17(7-9-18)20(27)26-12-4-5-16(2)15-26/h6-10,13,16H,3-5,11-12,14-15H2,1-2H3,(H2,23,24,28)
• InChIKey: HLGQBONXQNBUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.970922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3519663
• LogD (pH = 7.4): 2.150022
• Log P: 2.3449457
• 摩尔折射率: 110.9879 cm^3
• 极化性: 41.35668 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6