N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 624245
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2CCOCC2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-23(13-9-19-11-15-27-16-12-19)22(26)20-7-8-21(25)24(17-20)14-10-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3
• InChIKey: TUNKOQPDLOVQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-phenylethyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 1.909233
• 摩尔折射率: 106.7962 cm^3
• 极化性: 41.443863 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9092326
• LogD (pH = 7.4): 1.909233

Provided by Chembridge

• Log P: 2.05
• LOG S: -2.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0