1-({1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 704136
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c18-17(19,20)13-4-3-12(15(25)21-13)16(26)22-8-5-11(6-9-22)10-23-7-1-2-14(23)24/h3-4,11H,1-2,5-10H2,(H,21,25)
• InChIKey: GHBTVFQMDDJXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.644734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1994302
• LogD (pH = 7.4): 2.1970325
• Log P: 2.199461
• 摩尔折射率: 88.1046 cm^3
• 极化性: 32.34106 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4