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

• ChemBase编号: 336804
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCn2nccc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c1-14-3-5-17(6-4-14)23-19(26)16-11-15(12-20-13-16)18(25)21-8-10-24-9-2-7-22-24/h2-7,9,15-16,20H,8,10-13H2,1H3,(H,21,25)(H,23,26)/t15-,16+/m1/s1
• InChIKey: FIVLXFUGGDHREF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(pyrazol-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.288119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0262783
• LogD (pH = 7.4): -0.54994446
• Log P: 1.0088292
• 摩尔折射率: 112.037 cm^3
• 极化性: 38.277527 Å^3
• 极化表面积: 88.05 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: 0.62
• LOG S: -2.32
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6