3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 531225
• 分子式: C12H18ClN3O3
• 平均质量: 287.74262
• 单一同位素质量: 287.10366913
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H18ClN3O3/c13-10-5-14-16(6-10)4-2-12(19)15-3-1-9(8-17)11(18)7-15/h5-6,9,11,17-18H,1-4,7-8H2/t9-,11-/m1/s1
• InChIKey: BLYIOCQUGASHTA-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89414525
• LogD (pH = 7.4): -0.89413065
• Log P: -0.8941304
• 摩尔折射率: 81.9708 cm^3
• 极化性: 27.45477 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.23
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4