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

• ChemBase编号: 665374
• 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)Nc2cnc(cc2)C)CNC1)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-5-4-8-23-19(14)13-26(3)21(28)17-9-16(10-22-11-17)20(27)25-18-7-6-15(2)24-12-18/h4-8,12,16-17,22H,9-11,13H2,1-3H3,(H,25,27)/t16-,17+/m0/s1
• InChIKey: AEPSOKKCKRTCEW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7014754
• LogD (pH = 7.4): -1.0559738
• Log P: 0.50489473
• 摩尔折射率: 108.3094 cm^3
• 极化性: 41.433064 Å^3
• 极化表面积: 87.22 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: 0.58
• LOG S: -1.18
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5