3-(3,4-dimethoxybenzoyl)-1-[(5-ethylfuran-2-yl)methyl]piperidine

• ChemBase编号: 331120
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C(=O)(C1CN(Cc2oc(cc2)CC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H27NO4/c1-4-17-8-9-18(26-17)14-22-11-5-6-16(13-22)21(23)15-7-10-19(24-2)20(12-15)25-3/h7-10,12,16H,4-6,11,13-14H2,1-3H3
• InChIKey: NYEQJKNBJPNHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.539364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1196791
• LogD (pH = 7.4): 2.84266
• Log P: 3.3648875
• 摩尔折射率: 101.6367 cm^3
• 极化性: 39.16715 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.17
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4