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

• ChemBase编号: 434158
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-17(2)11-20(8-7-18(17,23)12-24-3)16(22)13-5-4-6-14(9-13)25-10-15(19)21/h4-6,9,23H,7-8,10-12H2,1-3H3,(H2,19,21)/t18-/m1/s1
• InChIKey: NSOCIHMKQFLPAC-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.535079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04886459
• LogD (pH = 7.4): -0.048864692
• Log P: -0.04886439
• 摩尔折射率: 92.7165 cm^3
• 极化性: 35.93914 Å^3
• 极化表面积: 102.09 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: 0.2
• LOG S: -3.24
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6