(3S,4R)-4-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 818708
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N3O3/c20-10-13-6-8-19(9-15(13)21)16(22)12-3-1-11(2-4-12)14-5-7-17-18-14/h1-5,7,13,15,20-21H,6,8-10H2,(H,17,18)/t13-,15-/m1/s1
• InChIKey: SZIGOXNXQJDZER-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.266091
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35366276
• LogD (pH = 7.4): 0.35380945
• Log P: 0.35381138
• 摩尔折射率: 83.1864 cm^3
• 极化性: 32.474964 Å^3
• 极化表面积: 89.45 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: 4
• 质子供体: 3
• Log P: -1.05
• LOG S: -1.81
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3