(3R,4R)-1-[(4-ethylpiperazin-1-yl)sulfonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 825557
• 分子式: C15H31N3O4S
• 平均质量: 349.48934
• 单一同位素质量: 349.20352749
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)N1CCN(CC1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C15H31N3O4S/c1-4-16-8-10-17(11-9-16)23(20,21)18-7-5-15(19,6-12-22-3)14(2)13-18/h14,19H,4-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: YWWFPTCWIHZRCR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethylpiperazin-1-yl)sulfonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-ethylpiperazin-1-ylsulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-ethyl-1-piperazinyl)sulfonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.400586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.555149
• LogD (pH = 7.4): -1.2736279
• Log P: -1.1585361
• 摩尔折射率: 91.1663 cm^3
• 极化性: 36.618748 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.03
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4