N-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 639209
• 分子式: C14H26N2O5S
• 平均质量: 334.43164
• 单一同位素质量: 334.15624294
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CNS(=O)(=O)C
• InChI: InChI=1S/C14H26N2O5S/c1-11-10-16(13(17)9-15-22(2,19)20)6-5-14(11,18)12-3-7-21-8-4-12/h11-12,15,18H,3-10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: MINFSYQJYIRBRC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0502548
• LogD (pH = 7.4): -2.051274
• Log P: -2.050242
• 摩尔折射率: 81.9876 cm^3
• 极化性: 33.010796 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.2
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3