6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 621280
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)OCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C20H27N3O4/c24-18-8-7-17(15-23(18)12-9-16-5-2-1-3-6-16)19(25)21-10-13-22-11-4-14-27-20(22)26/h1-3,5-6,17H,4,7-15H2,(H,21,25)
• InChIKey: NYKKKLYRBPTSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.569178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65041983
• LogD (pH = 7.4): 0.65041995
• Log P: 0.65041995
• 摩尔折射率: 100.7383 cm^3
• 极化性: 39.002796 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.78
• LOG S: -2.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7