5-methyl-1-(4-{4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 835147
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3CCN(CC3)C)CC2)cc1
• Canonical SMILES: CN1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C22H34N4O/c1-17-3-8-22(27)26(17)21-6-4-20(5-7-21)25-15-11-19(12-16-25)23-18-9-13-24(2)14-10-18/h4-7,17-19,23H,3,8-16H2,1-2H3
• InChIKey: RUMICIYSWLWNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-{4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-(4-{4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• 别名: 5-methyl-1-(4-{4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5435574
• LogD (pH = 7.4): -1.701635
• Log P: 1.4972084
• 摩尔折射率: 111.3871 cm^3
• 极化性: 43.002697 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4