(3S,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 391676
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)CC1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO4S/c1-3-14-13-19(12-11-17(14,2)21)16(20)18(9-10-18)24(22,23)15-7-5-4-6-8-15/h4-8,14,21H,3,9-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: YKSIVJHHKFHONR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.604755
• LogD (pH = 7.4): 1.604755
• Log P: 1.604755
• 摩尔折射率: 92.1437 cm^3
• 极化性: 36.954575 Å^3
• 极化表面积: 74.68 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: 1
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4