3-(3,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 427682
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: C(=O)(C1CN(Cc2oc(cc2)COC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H27NO5/c1-24-14-18-8-7-17(27-18)13-22-10-4-5-16(12-22)21(23)15-6-9-19(25-2)20(11-15)26-3/h6-9,11,16H,4-5,10,12-14H2,1-3H3
• InChIKey: XSJLMLJIVUWJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.539364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4087677
• LogD (pH = 7.4): 2.0617435
• Log P: 2.4385817
• 摩尔折射率: 103.4076 cm^3
• 极化性: 39.94147 Å^3
• 极化表面积: 61.14 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: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.16
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5