3-(1H-imidazol-1-ylmethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine

• ChemBase编号: 339080
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H23N3O3/c1-26-18-6-2-5-17(12-18)19-7-8-20(27-19)21(25)24-10-3-4-16(14-24)13-23-11-9-22-15-23/h2,5-9,11-12,15-16H,3-4,10,13-14H2,1H3
• InChIKey: RMSYQAGZHQINCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-[5-(3-methoxyphenyl)-2-furoyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -3.9
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.38

JChem

• 摩尔折射率: 102.8893 cm^3
• 极化性: 40.229557 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6256969
• LogD (pH = 7.4): 2.0899081
• Log P: 2.158286