(3R,5S)-N3-methyl-N3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 404496
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: [C@@H]1(C(=O)N(CCc2cn(nc2)C)C)C[C@H](C(=O)Nc2ccc(cc2)C)CNC1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N(CCc1cnn(c1)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O2/c1-15-4-6-19(7-5-15)24-20(27)17-10-18(13-22-12-17)21(28)25(2)9-8-16-11-23-26(3)14-16/h4-7,11,14,17-18,22H,8-10,12-13H2,1-3H3,(H,24,27)/t17-,18+/m0/s1
• InChIKey: HMOJJGMCLYZDDH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N5-(4-methylphenyl)-N3-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N'-(4-methylphenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]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): -1.591027
• LogD (pH = 7.4): -0.114525005
• Log P: 1.4439188
• 摩尔折射率: 122.2123 cm^3
• 极化性: 41.875233 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.8
• LOG S: -2.68
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6