N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 325729
• 分子式: C13H26N2O5S
• 平均质量: 322.42094
• 单一同位素质量: 322.15624294
• SMILES: S(=O)(=O)(NCCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H26N2O5S/c1-11-10-15(8-5-13(11,17)6-9-20-2)12(16)4-7-14-21(3,18)19/h11,14,17H,4-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: SMKGGJYAQSJTPX-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2220325
• LogD (pH = 7.4): -2.2220902
• Log P: -2.2220318
• 摩尔折射率: 79.3024 cm^3
• 极化性: 31.894564 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.87
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6