[(3R,5R)-5-[(dimethylamino)methyl]-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 793649
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-23(2)9-13-7-14(12-25)11-24(10-13)19(26)18-8-17(21-22-18)15-5-3-4-6-16(15)20/h3-6,8,13-14,25H,7,9-12H2,1-2H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: YIHKGVGNEIGMMB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-5-[(dimethylamino)methyl]-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.918485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2113392
• LogD (pH = 7.4): -0.92372906
• Log P: 0.2867312
• 摩尔折射率: 99.9471 cm^3
• 极化性: 38.57892 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.1
• LOG S: -2.97
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5