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

• ChemBase编号: 494346
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ccc(cc2)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-3-6-17(7-4-15)9-10-24-21(27)18-11-19(13-23-12-18)22(28)26-20-8-5-16(2)25-14-20/h3-8,14,18-19,23H,9-13H2,1-2H3,(H,24,27)(H,26,28)/t18-,19+/m1/s1
• InChIKey: RUDFNLZRMHRXCD-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.823212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4433408
• LogD (pH = 7.4): 0.14564535
• Log P: 1.7060804
• 摩尔折射率: 110.8468 cm^3
• 极化性: 42.329884 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6