3-(4-methoxy-2-methylbenzoyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 652472
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(cnc1)CCOC)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C21H29N3O3/c1-16-11-19(27-3)6-7-20(16)21(25)17-5-4-8-23(13-17)14-18-12-22-15-24(18)9-10-26-2/h6-7,11-12,15,17H,4-5,8-10,13-14H2,1-3H3
• InChIKey: ICXVZHKMRROFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidine
• 别名: (1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.779293
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6022328
• LogD (pH = 7.4): 1.9794464
• Log P: 2.2318816
• 摩尔折射率: 106.9226 cm^3
• 极化性: 40.892822 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8