N-[3-(2-ethoxyethoxy)phenyl]-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 393637
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C(=O)(N1CC(C(O)(C)C)CCC1)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H30N2O4/c1-4-24-11-12-25-17-9-5-8-16(13-17)20-18(22)21-10-6-7-15(14-21)19(2,3)23/h5,8-9,13,15,23H,4,6-7,10-12,14H2,1-3H3,(H,20,22)
• InChIKey: BWUVDOCKOMSPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyethoxy)phenyl]-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyethoxy)phenyl]-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• 别名: N-[3-(2-ethoxyethoxy)phenyl]-3-(1-hydroxy-1-methylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.997776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9942927
• LogD (pH = 7.4): 1.9942917
• Log P: 1.9942927
• 摩尔折射率: 99.1469 cm^3
• 极化性: 37.8702 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7