(3S,4R)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 447848
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: c12c(CN3C[C@H]([C@H](c4c(ccs4)C)CC3)O)cccc2nsn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H19N3OS2/c1-11-6-8-22-17(11)13-5-7-20(10-15(13)21)9-12-3-2-4-14-16(12)19-23-18-14/h2-4,6,8,13,15,21H,5,7,9-10H2,1H3/t13-,15-/m1/s1
• InChIKey: IZJZHDCNTRRNAU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3947455
• LogD (pH = 7.4): 3.1436613
• Log P: 3.7588136
• 摩尔折射率: 95.1395 cm^3
• 极化性: 37.176125 Å^3
• 极化表面积: 49.25 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: 3.4
• LOG S: -3.62
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3