N-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 558513
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-16(20)8-9-18(15(19)11-17-23(2,21)22)12-14(16)10-13-6-4-3-5-7-13/h3-7,14,17,20H,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VWVIQABJSYZTHV-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.97074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5368612
• LogD (pH = 7.4): -0.5378805
• Log P: -0.5368482
• 摩尔折射率: 88.1387 cm^3
• 极化性: 35.190254 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4