(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 403184
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3OS/c1-13-7-9-26-20(13)17-6-8-24(12-18(17)25)11-15-10-22-23-19(15)14-2-4-16(21)5-3-14/h2-5,7,9-10,17-18,25H,6,8,11-12H2,1H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: CBMWCACPNCVYJI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.11919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2764904
• LogD (pH = 7.4): 3.037866
• Log P: 4.095146
• 摩尔折射率: 103.3251 cm^3
• 极化性: 40.114532 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.02
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4