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

• ChemBase编号: 542822
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1)C)C)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-4-6-18(7-5-13)24-20(27)16-8-15(9-21-10-16)19(26)22-11-17-12-23-25(3)14(17)2/h4-7,12,15-16,21H,8-11H2,1-3H3,(H,22,26)(H,24,27)/t15-,16+/m1/s1
• InChIKey: JUTIUVXJIKPPNN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(1,5-dimethylpyrazol-4-yl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.280904
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9040688
• LogD (pH = 7.4): -0.4276248
• Log P: 1.1311429
• 摩尔折射率: 117.7103 cm^3
• 极化性: 39.95578 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5