(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 456363
• 分子式: C21H27FN4O2S
• 平均质量: 418.5280832
• 单一同位素质量: 418.18387534
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)c(nc(s1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H27FN4O2S/c1-14-20(29-15(2)23-14)21(28)26-8-7-18(19(27)13-26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)22/h3-6,18-19,27H,7-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PEKDXXKINLQMOJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21828951
• LogD (pH = 7.4): 1.3008862
• Log P: 1.5343585
• 摩尔折射率: 112.2677 cm^3
• 极化性: 42.194893 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.05
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3