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

• ChemBase编号: 510412
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(oc(c(c1)C)C)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C26H30N2O3/c1-18-15-23(31-19(18)2)17-28-13-11-20(12-14-28)26(29)27-25-10-5-4-9-24(25)21-7-6-8-22(16-21)30-3/h4-10,15-16,20H,11-14,17H2,1-3H3,(H,27,29)
• InChIKey: VUDAHCDFMIKFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8283349
• LogD (pH = 7.4): 3.5833075
• Log P: 4.684839
• 摩尔折射率: 125.4411 cm^3
• 极化性: 48.688747 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: 3.94
• LOG S: -5.54
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5