3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 448315
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(c1c2nnn(c2ccc1)C)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1cccc2c1nnn2C
• InChI: InChI=1S/C17H27N5O3S/c1-20(2)14-9-10-22(12-13(14)6-5-11-23)26(24,25)16-8-4-7-15-17(16)18-19-21(15)3/h4,7-8,13-14,23H,5-6,9-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: YPQALBKBWIPIJZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(1-methyl-1,2,3-benzotriazol-4-ylsulfonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0162926
• LogD (pH = 7.4): -2.0520117
• Log P: 0.43692955
• 摩尔折射率: 112.2236 cm^3
• 极化性: 40.662468 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.18
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5