(3R,5S)-N3-[(4,6-dimethylpyrimidin-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 516017
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc(cc(n2)C)C)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-13-4-6-18(7-5-13)26-21(28)17-9-16(10-22-11-17)20(27)23-12-19-24-14(2)8-15(3)25-19/h4-8,16-17,22H,9-12H2,1-3H3,(H,23,27)(H,26,28)/t16-,17+/m1/s1
• InChIKey: BOEZZVDIQHZADK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(4,6-dimethylpyrimidin-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(4,6-dimethylpyrimidin-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.073511
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6248748
• LogD (pH = 7.4): -0.07620208
• Log P: 1.4847931
• 摩尔折射率: 109.0152 cm^3
• 极化性: 41.361767 Å^3
• 极化表面积: 96.01 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: 5
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5