[(3R,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 393762
• 分子式: C16H24F2N4O2
• 平均质量: 342.3841664
• 单一同位素质量: 342.18673247
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H24F2N4O2/c17-16(18)22-7-4-14(19-22)15(24)21-9-12(13(10-21)11-23)8-20-5-2-1-3-6-20/h4,7,12-13,16,23H,1-3,5-6,8-11H2/t12-,13-/m1/s1
• InChIKey: MXDWDMVIBQLKII-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3841572
• LogD (pH = 7.4): -0.91245973
• Log P: 0.9163189
• 摩尔折射率: 97.4829 cm^3
• 极化性: 32.3292 Å^3
• 极化表面积: 61.6 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: -1.09
• LOG S: -2.08
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5