(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 672753
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H23N3OS/c1-12-10-20(8-7-17(12,21)14-3-2-4-14)11-13-5-6-15-16(9-13)19-22-18-15/h5-6,9,12,14,21H,2-4,7-8,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: SPQMKLKNSWAYPH-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43272287
• LogD (pH = 7.4): 2.2053275
• Log P: 3.0045695
• 摩尔折射率: 89.6564 cm^3
• 极化性: 35.7342 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: 2.64
• LOG S: -2.76
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3