1-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 524191
• 分子式: C16H22F2N4O2
• 平均质量: 340.3682864
• 单一同位素质量: 340.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H22F2N4O2/c17-16(18)22-11-6-13(19-22)15(24)21-9-4-12(5-10-21)3-8-20-7-1-2-14(20)23/h6,11-12,16H,1-5,7-10H2
• InChIKey: MMXFFHNEWNJESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3196256
• LogD (pH = 7.4): 1.319626
• Log P: 1.319626
• 摩尔折射率: 95.5837 cm^3
• 极化性: 31.43417 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5