(3S,4S)-4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 574799
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)sc(nc1)CN1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C20H24FN3O2S/c21-15-5-3-14(4-6-15)16-7-10-24(12-17(16)25)20(26)18-11-22-19(27-18)13-23-8-1-2-9-23/h3-6,11,16-17,25H,1-2,7-10,12-13H2/t16-,17+/m0/s1
• InChIKey: XEURONKYJKASLX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8471696
• LogD (pH = 7.4): 1.8467208
• Log P: 1.8997724
• 摩尔折射率: 103.6195 cm^3
• 极化性: 39.36193 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.44
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4