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

• ChemBase编号: 453410
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(C)(C)C)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCC(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,3)15-23-18-7-6-17(13-22-18)20(27)24-11-8-16(9-12-24)14-25-10-4-5-19(25)26/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: SANZZXLCLAOYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(2,2-dimethylpropyl)amino]-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): 1.5571175
• LogD (pH = 7.4): 1.6825305
• Log P: 1.6844096
• 摩尔折射率: 108.8581 cm^3
• 极化性: 40.781296 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: 2.01
• LOG S: -4.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6