(3S,4S)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 511212
• 分子式: C17H17ClFN3OS
• 平均质量: 365.8527832
• 单一同位素质量: 365.07648908
• SMILES: n1c2n(c(c1Cl)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H17ClFN3OS/c18-16-14(22-7-8-24-17(22)20-16)9-21-6-5-13(15(23)10-21)11-1-3-12(19)4-2-11/h1-4,7-8,13,15,23H,5-6,9-10H2/t13-,15+/m0/s1
• InChIKey: PMNKCCQOKXUETM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6207527
• LogD (pH = 7.4): 2.8073812
• Log P: 2.8958118
• 摩尔折射率: 106.0852 cm^3
• 极化性: 35.632908 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.57
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 3