(2S)-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-hydroxy-2-(methylamino)propan-1-one

• ChemBase编号: 761413
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1)[C@@H](NC)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)NC
• InChI: InChI=1S/C19H26N4O2/c1-20-18(13-24)19(25)23-9-7-15(8-10-23)17-12-16(21-22-17)11-14-5-3-2-4-6-14/h2-6,12,15,18,20,24H,7-11,13H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: UEQVRGGYZFSUFG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-hydroxy-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-hydroxy-2-(methylamino)propan-1-one
• 别名: (2S)-3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(methylamino)-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.415219
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8694303
• LogD (pH = 7.4): -0.15928814
• Log P: 0.83049923
• 摩尔折射率: 98.1721 cm^3
• 极化性: 37.68869 Å^3
• 极化表面积: 81.25 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: 1.98
• LOG S: -3.39
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6