(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 488131
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(CN3C[C@H]([C@H](c4cc(OC)ccc4)CC3)O)cccc2nsn1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1nsn2
• InChI: InChI=1S/C19H21N3O2S/c1-24-15-6-2-4-13(10-15)16-8-9-22(12-18(16)23)11-14-5-3-7-17-19(14)21-25-20-17/h2-7,10,16,18,23H,8-9,11-12H2,1H3/t16-,18+/m0/s1
• InChIKey: PRDZHTVNPPISJA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.456741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7069496
• LogD (pH = 7.4): 2.471186
• Log P: 3.1748397
• 摩尔折射率: 99.6164 cm^3
• 极化性: 39.28784 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.54
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4