(3R,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 606130
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)SCCO
• InChI: InChI=1S/C18H27NO4S/c1-14-13-19(9-7-18(14,22)8-11-23-2)17(21)15-3-5-16(6-4-15)24-12-10-20/h3-6,14,20,22H,7-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: RYDGWDNFSCJWIF-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{4-[(2-hydroxyethyl)thio]benzoyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.369148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68380386
• LogD (pH = 7.4): 0.683804
• Log P: 0.68380404
• 摩尔折射率: 98.1234 cm^3
• 极化性: 37.678135 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.23
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7