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

• ChemBase编号: 750269
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15(2)12-21-18-6-5-17(13-22-18)20(26)23-10-7-16(8-11-23)14-24-9-3-4-19(24)25/h5-6,13,16H,1,3-4,7-12,14H2,2H3,(H,21,22)
• InChIKey: CTVAOFUXMAJLNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91876876
• LogD (pH = 7.4): 1.0349964
• Log P: 1.0367167
• 摩尔折射率: 104.1605 cm^3
• 极化性: 38.69869 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6