1-(2-butoxybenzoyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 826288
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)C2CN(C(=O)c3c(OCCCC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H27N3O3/c1-3-4-14-27-18-10-6-5-9-17(18)21(26)24-12-7-8-16(15-24)19(25)20-22-11-13-23(20)2/h5-6,9-11,13,16H,3-4,7-8,12,14-15H2,1-2H3
• InChIKey: NJACVDLDRHTEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-butoxybenzoyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(2-butoxybenzoyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(2-butoxybenzoyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.887283
• LogD (pH = 7.4): 2.9032657
• Log P: 2.903474
• 摩尔折射率: 104.6403 cm^3
• 极化性: 39.764404 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7