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

• ChemBase编号: 448810
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: c1(oc(cc1)C)C(CCN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C28H34N2O3/c1-20(27-12-11-21(2)33-27)13-16-30-17-14-22(15-18-30)28(31)29-26-10-5-4-9-25(26)23-7-6-8-24(19-23)32-3/h4-12,19-20,22H,13-18H2,1-3H3,(H,29,31)
• InChIKey: FKRCMNYKEYAIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8950167
• LogD (pH = 7.4): 3.4711561
• Log P: 5.1137123
• 摩尔折射率: 134.3815 cm^3
• 极化性: 52.384205 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7