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

• ChemBase编号: 654851
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-4-6-17(7-5-13)22-19(25)15-9-16(11-21-10-15)20(26)24(3)12-18-8-14(2)23-27-18/h4-8,15-16,21H,9-12H2,1-3H3,(H,22,25)/t15-,16+/m0/s1
• InChIKey: BOLFLGGFKGUKTG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N3-[(3-methyl-1,2-oxazol-5-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N3-[(3-methyl-1,2-oxazol-5-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N-[(3-methylisoxazol-5-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): -1.8915308
• LogD (pH = 7.4): -0.4151202
• Log P: 1.1433142
• 摩尔折射率: 104.4649 cm^3
• 极化性: 39.222008 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5