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

• ChemBase编号: 400139
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1([nH]nc(c1)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C1CC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H27N5O2/c1-13-2-6-17(7-3-13)24-21(28)16-8-15(10-22-11-16)20(27)23-12-18-9-19(26-25-18)14-4-5-14/h2-3,6-7,9,14-16,22H,4-5,8,10-12H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t15-,16+/m1/s1
• InChIKey: KYBTZQNKLNFFIG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652044
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.522386
• LogD (pH = 7.4): -0.046057418
• Log P: 1.512708
• 摩尔折射率: 109.1655 cm^3
• 极化性: 41.149574 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6