N-[3-(benzyloxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 358554
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-14-17-8-5-11-22(13-17)20(24)21-18-9-4-10-19(12-18)25-15-16-6-2-1-3-7-16/h1-4,6-7,9-10,12,17,23H,5,8,11,13-15H2,(H,21,24)
• InChIKey: BFDHJQKBQGTTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(benzyloxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(benzyloxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-[3-(benzyloxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7117817
• LogD (pH = 7.4): 2.7117805
• Log P: 2.7117817
• 摩尔折射率: 98.9104 cm^3
• 极化性: 37.54739 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.05
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5