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

• ChemBase编号: 727400
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-17(2)11-20(9-8-18(17,23)12-24-3)16(22)13-4-6-14(7-5-13)25-10-15(19)21/h4-7,23H,8-12H2,1-3H3,(H2,19,21)/t18-/m1/s1
• InChIKey: CSEMBDOVNMWOLP-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.527111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.048864663
• LogD (pH = 7.4): -0.04886469
• Log P: -0.04886439
• 摩尔折射率: 92.7165 cm^3
• 极化性: 35.93856 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: 0.16
• LOG S: -3.2
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6