N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 714164
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-22-17(13-16(21-22)14-7-8-14)20-18(24)23-11-9-19(25,10-12-23)15-5-3-2-4-6-15/h2-6,13-14,25H,7-12H2,1H3,(H,20,24)
• InChIKey: NKZAJHMSDXXUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7190658
• LogD (pH = 7.4): 1.719377
• Log P: 1.7193817
• 摩尔折射率: 107.765 cm^3
• 极化性: 36.483315 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3