4-(1H-imidazol-2-yl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidine

• ChemBase编号: 515527
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H23N3O3/c1-15-2-4-17(5-3-15)27-14-19-18(8-13-26-19)21(25)24-11-6-16(7-12-24)20-22-9-10-23-20/h2-5,8-10,13,16H,6-7,11-12,14H2,1H3,(H,22,23)
• InChIKey: BSKJEIBAXVQACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-{2-[(4-methylphenoxy)methyl]-3-furoyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9177493
• LogD (pH = 7.4): 2.640758
• Log P: 2.686005
• 摩尔折射率: 102.6294 cm^3
• 极化性: 38.7967 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5