N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 791834
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C24H30N2O3/c1-28-21-10-8-18(9-11-21)22-6-2-3-7-23(22)25-24(27)19-5-4-14-26(17-19)20-12-15-29-16-13-20/h2-3,6-11,19-20H,4-5,12-17H2,1H3,(H,25,27)
• InChIKey: LKOXTWOPJYOIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15250862
• LogD (pH = 7.4): 0.7841624
• Log P: 3.3042297
• 摩尔折射率: 116.5682 cm^3
• 极化性: 46.02868 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4