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

• ChemBase编号: 362883
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)13-9-21-18-6-5-17(14-22-18)20(27)24-11-7-16(8-12-24)15-25-10-3-4-19(25)26/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,21,22)
• InChIKey: RTZTYCNJRSTOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(6-{[2-(dimethylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-({1-[(6-{[2-(dimethylamino)ethyl]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): -2.9958613
• LogD (pH = 7.4): -1.2969687
• Log P: 0.080750175
• 摩尔折射率: 108.7349 cm^3
• 极化性: 40.470936 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7