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

• ChemBase编号: 697522
• 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)Nc2ccc(cc2)C)CNC1)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-8-19(9-7-15)25-21(27)17-11-18(13-23-12-17)22(28)26(3)14-20-16(2)5-4-10-24-20/h4-10,17-18,23H,11-14H2,1-3H3,(H,25,27)/t17-,18+/m0/s1
• InChIKey: KVLKTXOPOPGMPY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N5-(4-methylphenyl)-N3-[(3-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N5-(4-methylphenyl)-N3-[(3-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N'-(4-methylphenyl)-N-[(3-methylpyridin-2-yl)methyl]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): -0.9873055
• LogD (pH = 7.4): 0.54541266
• Log P: 2.1046183
• 摩尔折射率: 110.916 cm^3
• 极化性: 42.327217 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5