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

• ChemBase编号: 500751
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CC1
• InChI: InChI=1S/C19H26N4O2/c24-18-2-1-9-23(18)13-14-7-10-22(11-8-14)19(25)15-3-6-17(20-12-15)21-16-4-5-16/h3,6,12,14,16H,1-2,4-5,7-11,13H2,(H,20,21)
• InChIKey: BGJJHXYOBKOLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40740532
• LogD (pH = 7.4): 0.52591074
• Log P: 0.5276702
• 摩尔折射率: 97.927 cm^3
• 极化性: 36.381744 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.51
• LOG S: -3.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5