(3R,5S)-N3-[(5-ethylpyridin-2-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 768763
• 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)NCc2ncc(cc2)CC)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-15-5-7-18(24-9-15)12-25-20(27)16-8-17(11-22-10-16)21(28)26-19-6-4-14(2)23-13-19/h4-7,9,13,16-17,22H,3,8,10-12H2,1-2H3,(H,25,27)(H,26,28)/t16-,17+/m1/s1
• InChIKey: CFYBBFHWBMCBBT-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792689
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.473255
• LogD (pH = 7.4): -0.8353033
• Log P: 0.72578734
• 摩尔折射率: 108.0137 cm^3
• 极化性: 41.432076 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 0.82
• LOG S: -1.38
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6