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

• ChemBase编号: 720314
• 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(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H33N5O2/c1-24(2)11-4-10-22-19-7-6-18(15-23-19)21(28)25-13-8-17(9-14-25)16-26-12-3-5-20(26)27/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H,22,23)
• InChIKey: GCONBOAPKBQZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-{[3-(dimethylamino)propyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(6-{[3-(dimethylamino)propyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-({1-[(6-{[3-(dimethylamino)propyl]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: 1
• LogD (pH = 5.5): -3.3426535
• LogD (pH = 7.4): -1.8500295
• Log P: 0.1407099
• 摩尔折射率: 113.6003 cm^3
• 极化性: 42.30969 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.34
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8