(3R,5S)-N3-(2-methoxyethyl)-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 740703
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@@H]1(C(=O)N(CCOC)C)C[C@H](C(=O)Nc2ccc(cc2)C)CNC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-4-6-16(7-5-13)20-17(22)14-10-15(12-19-11-14)18(23)21(2)8-9-24-3/h4-7,14-15,19H,8-12H2,1-3H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: GJEYXWOQLLNMPE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2-methoxyethyl)-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2-methoxyethyl)-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(2-methoxyethyl)-N-methyl-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0788949
• LogD (pH = 7.4): -0.6024932
• Log P: 0.9559489
• 摩尔折射率: 94.9848 cm^3
• 极化性: 36.24995 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6