(3R,5S)-N3-[2-(1H-imidazol-4-yl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 343551
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nc[nH]c2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H24N6O2/c1-12-2-3-16(10-22-12)24-18(26)14-6-13(7-19-8-14)17(25)21-5-4-15-9-20-11-23-15/h2-3,9-11,13-14,19H,4-8H2,1H3,(H,20,23)(H,21,25)(H,24,26)/t13-,14+/m1/s1
• InChIKey: TXKFUCLEGFFIBW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[2-(1H-imidazol-4-yl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[2-(1H-imidazol-4-yl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[2-(1H-imidazol-4-yl)ethyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.638934
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.834509
• LogD (pH = 7.4): -2.5084496
• Log P: -0.8959876
• 摩尔折射率: 98.1826 cm^3
• 极化性: 37.402103 Å^3
• 极化表面积: 111.8 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: 5
• 质子供体: 4
• Log P: -0.67
• LOG S: -2.54
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6