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

• ChemBase编号: 562403
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H27NO4/c1-24-15-19-11-12-20(26-19)21(23)22-13-3-4-17(14-22)6-5-16-7-9-18(25-2)10-8-16/h7-12,17H,3-6,13-15H2,1-2H3
• InChIKey: PUPJQGPBRZTPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2078717
• LogD (pH = 7.4): 3.2078717
• Log P: 3.2078717
• 摩尔折射率: 101.1391 cm^3
• 极化性: 38.604794 Å^3
• 极化表面积: 51.91 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: 3.14
• LOG S: -3.68
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5