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

• ChemBase编号: 445220
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-23-14-17(12-22-23)18-5-4-16(11-21-18)20(27)24-9-6-15(7-10-24)13-25-8-2-3-19(25)26/h4-5,11-12,14-15H,2-3,6-10,13H2,1H3
• InChIKey: ZLNVXUNWMGOTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4555374
• LogD (pH = 7.4): 0.45580235
• Log P: 0.45580575
• 摩尔折射率: 113.8761 cm^3
• 极化性: 39.95599 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.64
• LOG S: -2.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4