1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 423191
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: n1c(csc1CN1CCC(Cn2cncc2)(CC1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21FN4OS/c20-16-3-1-15(2-4-16)17-12-26-18(22-17)11-23-8-5-19(25,6-9-23)13-24-10-7-21-14-24/h1-4,7,10,12,14,25H,5-6,8-9,11,13H2
• InChIKey: IQOGRYNUUJIHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31520823
• LogD (pH = 7.4): 1.6027218
• Log P: 1.9711347
• 摩尔折射率: 99.6711 cm^3
• 极化性: 39.340187 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.66
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5