3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 661440
• 分子式: C16H32N2O4S
• 平均质量: 348.50128
• 单一同位素质量: 348.20827851
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CCCS(=O)(=O)N(C)C)CC[C@@]1(O)C1CCOCC1
• InChI: InChI=1S/C16H32N2O4S/c1-14-13-18(8-4-12-23(20,21)17(2)3)9-7-16(14,19)15-5-10-22-11-6-15/h14-15,19H,4-13H2,1-3H3/t14-,16+/m1/s1
• InChIKey: YVNHHRODSAQDSE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.273089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.657636
• LogD (pH = 7.4): -1.9233221
• Log P: -0.7141652
• 摩尔折射率: 92.1924 cm^3
• 极化性: 36.923172 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.2
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5