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

• ChemBase编号: 563192
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C26H30N2O3/c1-3-21-11-12-23(31-21)18-28-15-13-19(14-16-28)26(29)27-25-10-5-4-9-24(25)20-7-6-8-22(17-20)30-2/h4-12,17,19H,3,13-16,18H2,1-2H3,(H,27,29)
• InChIKey: QJANELVGSQBTES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9491588
• LogD (pH = 7.4): 3.7189832
• Log P: 4.6939397
• 摩尔折射率: 124.9239 cm^3
• 极化性: 48.768703 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: 4.02
• LOG S: -5.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5