1-[5-(methoxymethyl)furan-2-carbonyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 525741
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25NO4/c1-29-17-22-13-14-23(30-22)25(28)26-15-5-8-21(16-26)24(27)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-14,21H,5,8,15-17H2,1H3
• InChIKey: JEBRDUVYOBKWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.382023
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7577453
• LogD (pH = 7.4): 3.7577453
• Log P: 3.7577453
• 摩尔折射率: 115.9465 cm^3
• 极化性: 45.316845 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.28
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5