(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 455473
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H21N3O3S/c1-4-14-9-11(7-13-14)19(17,18)15-6-5-12(3,16)10(2)8-15/h7,9-10,16H,4-6,8H2,1-3H3/t10-,12+/m1/s1
• InChIKey: UHXYKXNHSHDSOP-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(1-ethylpyrazol-4-ylsulfonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.713103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.110745996
• LogD (pH = 7.4): -0.1107435
• Log P: -0.11074345
• 摩尔折射率: 84.4402 cm^3
• 极化性: 28.872677 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2