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

• ChemBase编号: 724201
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2c[nH]nc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C19H23N5O2/c25-18-2-1-7-24(18)13-14-5-8-23(9-6-14)19(26)15-3-4-17(20-10-15)16-11-21-22-12-16/h3-4,10-12,14H,1-2,5-9,13H2,(H,21,22)
• InChIKey: ZGUWGGKASRTDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.007633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3318413
• LogD (pH = 7.4): 0.3321154
• Log P: 0.33212966
• 摩尔折射率: 98.6601 cm^3
• 极化性: 38.19592 Å^3
• 极化表面积: 82.19 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: -0.49
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4