(3R,5S)-N3-methyl-N3-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 666907
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N(Cc1nccn1C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-4-6-17(7-5-14)23-19(26)15-10-16(12-21-11-15)20(27)25(3)13-18-22-8-9-24(18)2/h4-9,15-16,21H,10-13H2,1-3H3,(H,23,26)/t15-,16+/m0/s1
• InChIKey: XCISMGXLOVKCGS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N3-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N3-[(1-methylimidazol-2-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)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): -2.6779344
• LogD (pH = 7.4): -0.67034525
• Log P: 0.90577
• 摩尔折射率: 105.7324 cm^3
• 极化性: 40.041237 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.28
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5