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

• ChemBase编号: 703581
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CO)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-27-19-6-2-4-16(12-19)15-7-9-18(10-8-15)22-21(26)17-5-3-11-23(13-17)20(25)14-24/h2,4,6-10,12,17,24H,3,5,11,13-14H2,1H3,(H,22,26)
• InChIKey: DWDWPHVJHKRUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-glycoloyl-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7526898
• LogD (pH = 7.4): 1.7526895
• Log P: 1.7526898
• 摩尔折射率: 104.0661 cm^3
• 极化性: 40.81407 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5