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

• ChemBase编号: 555512
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H28N2O3/c1-18-10-11-22(30-18)17-27-14-12-19(13-15-27)25(28)26-24-9-4-3-8-23(24)20-6-5-7-21(16-20)29-2/h3-11,16,19H,12-15,17H2,1-2H3,(H,26,28)
• InChIKey: DOPKOMQLFWBENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-[(5-methyl-2-furyl)methyl]-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): 1.3665605
• LogD (pH = 7.4): 3.1298542
• Log P: 4.171417
• 摩尔折射率: 120.3999 cm^3
• 极化性: 46.9239 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.07
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5