(3R,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 608179
• 分子式: C11H18ClN3O4S
• 平均质量: 323.79632
• 单一同位素质量: 323.07065475
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H18ClN3O4S/c1-7-10(11(12)14(2)13-7)20(18,19)15-4-3-8(6-16)9(17)5-15/h8-9,16-17H,3-6H2,1-2H3/t8-,9+/m1/s1
• InChIKey: IHTQHZHULXJWSW-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.406505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3497905
• LogD (pH = 7.4): -1.3497726
• Log P: -1.3497722
• 摩尔折射率: 86.1151 cm^3
• 极化性: 29.661743 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.26
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2