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

• ChemBase编号: 669417
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C)C
• InChI: InChI=1S/C21H33N5O2/c1-23(2)13-14-24(3)19-7-6-18(15-22-19)21(28)25-11-8-17(9-12-25)16-26-10-4-5-20(26)27/h6-7,15,17H,4-5,8-14,16H2,1-3H3
• InChIKey: LJPBKYIFUGCTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3358626
• LogD (pH = 7.4): -0.6298812
• Log P: 0.7160159
• 摩尔折射率: 112.9697 cm^3
• 极化性: 42.30912 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.12
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7