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

• ChemBase编号: 510567
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C(=O)(C1CN(Cc2oc(cc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25NO4/c1-14-6-8-17(25-14)13-21-10-4-5-16(12-21)20(22)15-7-9-18(23-2)19(11-15)24-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3
• InChIKey: ZFLAMQGPICWGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(5-methyl-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): 0.54242927
• LogD (pH = 7.4): 2.2784648
• Log P: 2.8423653
• 摩尔折射率: 97.1127 cm^3
• 极化性: 37.327667 Å^3
• 极化表面积: 51.91 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.72
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4