(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 449633
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc2c(c1)nsn2)CCc1ccccn1
• InChI: InChI=1S/C20H25N5OS/c1-24(10-7-16-4-2-3-9-21-16)19-8-11-25(14-20(19)26)13-15-5-6-17-18(12-15)23-27-22-17/h2-6,9,12,19-20,26H,7-8,10-11,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: OCEZPTLSJZZBHQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5182464
• LogD (pH = 7.4): 0.42113158
• Log P: 2.2200685
• 摩尔折射率: 108.2642 cm^3
• 极化性: 42.927216 Å^3
• 极化表面积: 65.38 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.0
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6