1-[(5-ethylfuran-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 315100
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N2O3/c1-3-21-14-15-23(31-21)18-28-16-6-7-20(17-28)26(29)27-25-9-5-4-8-24(25)19-10-12-22(30-2)13-11-19/h4-5,8-15,20H,3,6-7,16-18H2,1-2H3,(H,27,29)
• InChIKey: JLSFGMMYORWMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8700551
• LogD (pH = 7.4): 3.5928197
• Log P: 4.849847
• 摩尔折射率: 124.7699 cm^3
• 极化性: 48.765854 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.82
• LOG S: -5.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5