N-[4-(3-methylphenyl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 349931
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-18-3-2-4-22(15-18)20-5-7-23(8-6-20)25-24(27)21-9-12-26(13-10-21)16-19-11-14-28-17-19/h2-8,15,19,21H,9-14,16-17H2,1H3,(H,25,27)
• InChIKey: GFDYKQKLKJMDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4497732
• LogD (pH = 7.4): 1.572164
• Log P: 3.8770037
• 摩尔折射率: 115.4184 cm^3
• 极化性: 45.30285 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5