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

• ChemBase编号: 693301
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CO)CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-27-17-6-4-5-16(13-17)18-7-2-3-8-19(18)22-21(26)15-9-11-23(12-10-15)20(25)14-24/h2-8,13,15,24H,9-12,14H2,1H3,(H,22,26)
• InChIKey: BHYHIAOYEKBKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1720295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5967824
• LogD (pH = 7.4): 1.5967817
• Log P: 1.5967824
• 摩尔折射率: 104.2201 cm^3
• 极化性: 40.81754 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: 0.99
• LOG S: -2.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5