(3S,4R)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 707223
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C[C@H]([C@H](CC2)CO)O)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-9-14(2)22(20-13)10-15-3-5-16(6-4-15)19(25)21-8-7-17(12-23)18(24)11-21/h3-6,9,17-18,23-24H,7-8,10-12H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QPBHNSMMDXMWIL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49704826
• LogD (pH = 7.4): 0.49978137
• Log P: 0.49981636
• 摩尔折射率: 107.992 cm^3
• 极化性: 36.419674 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.4344015

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.61
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4