[(3S,5R)-5-[(dimethylamino)methyl]-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 737416
• 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)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-23(2)9-13-6-14(12-25)11-24(10-13)19(26)17-8-21-22-18(17)15-4-3-5-16(20)7-15/h3-5,7-8,13-14,25H,6,9-12H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: SWIWODAMIDNSNP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.59087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1340954
• LogD (pH = 7.4): -0.8460619
• Log P: 1.022248
• 摩尔折射率: 100.0696 cm^3
• 极化性: 38.572777 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: -0.06
• LOG S: -2.42
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5