2-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 865165
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H22N2O4/c1-11-9-18(7-6-16(11,2)21)15(20)12-4-3-5-13(8-12)22-10-14(17)19/h3-5,8,11,21H,6-7,9-10H2,1-2H3,(H2,17,19)/t11-,16+/m1/s1
• InChIKey: SSRMLLVWSQAJTQ-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.569595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13743266
• LogD (pH = 7.4): -0.13743253
• Log P: -0.13743252
• 摩尔折射率: 82.0787 cm^3
• 极化性: 31.548576 Å^3
• 极化表面积: 92.86 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: 0.21
• LOG S: -2.92
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4