3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 852375
• 分子式: C17H24ClN3OS
• 平均质量: 353.90996
• 单一同位素质量: 353.13286108
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H24ClN3OS/c1-20(2)15-7-8-21(11-12(15)4-3-9-22)17-19-14-6-5-13(18)10-16(14)23-17/h5-6,10,12,15,22H,3-4,7-9,11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: HIQHYFKIIVWTIG-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.005065059
• LogD (pH = 7.4): 0.88807756
• Log P: 3.4683988
• 摩尔折射率: 96.8336 cm^3
• 极化性: 38.446747 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5