(3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 540740
• 分子式: C16H26N2O3S2
• 平均质量: 358.51924
• 单一同位素质量: 358.1384847
• SMILES: S(=O)(=O)(N1CCC(N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)CC1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N2O3S2/c1-12-6-10-22-16(12)14-5-7-17(11-15(14)19)13-3-8-18(9-4-13)23(2,20)21/h6,10,13-15,19H,3-5,7-9,11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HKBZCAZFCNLWNH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1'-(methylsulfonyl)-4-(3-methyl-2-thienyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0200858
• LogD (pH = 7.4): -0.2461237
• Log P: 0.63945085
• 摩尔折射率: 93.3678 cm^3
• 极化性: 36.956448 Å^3
• 极化表面积: 60.85 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: 0.87
• LOG S: -1.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2