(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 718108
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H24N2O3S/c1-12-19-14-9-13(5-6-15(14)24-12)16(21)20-8-7-18(22,11-23-4)17(2,3)10-20/h5-6,9,22H,7-8,10-11H2,1-4H3/t18-/m1/s1
• InChIKey: BELWMJHNGAJZLT-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7008842
• LogD (pH = 7.4): 1.7010543
• Log P: 1.7010568
• 摩尔折射率: 93.8579 cm^3
• 极化性: 37.376488 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3