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

• ChemBase编号: 748262
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3(CC3)CCC)CC2)cc1
• Canonical SMILES: CCCC1(CC1)NC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C22H33N3O/c1-3-12-22(13-14-22)23-18-10-15-24(16-11-18)19-5-7-20(8-6-19)25-17(2)4-9-21(25)26/h5-8,17-18,23H,3-4,9-16H2,1-2H3
• InChIKey: MBBYXJAHWYJXFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05206208
• LogD (pH = 7.4): 0.42104945
• Log P: 3.1836345
• 摩尔折射率: 106.9104 cm^3
• 极化性: 41.47805 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6