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

• ChemBase编号: 595291
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)cc(n[nH]1)c1cscc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C17H24N4O2S/c1-20(2)7-12-5-13(10-22)9-21(8-12)17(23)16-6-15(18-19-16)14-3-4-24-11-14/h3-4,6,11-13,22H,5,7-10H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: XJZJUAZAQXSFTE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5745983
• LogD (pH = 7.4): -1.2867479
• Log P: -0.001911442
• 摩尔折射率: 96.8365 cm^3
• 极化性: 37.57997 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: -0.73
• LOG S: -2.56
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5