(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 572724
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1ccccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c1-15-13-21(10-8-19(15,22)9-11-23-2)14-17-12-20-18(24-17)16-6-4-3-5-7-16/h3-7,12,15,22H,8-11,13-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: SOEHJCHSAROCBH-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4063927
• LogD (pH = 7.4): 1.3457211
• Log P: 2.464781
• 摩尔折射率: 108.634 cm^3
• 极化性: 38.90193 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.79
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6