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

• ChemBase编号: 453140
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(NC(CC(C)C)C)CC2)cc1
• Canonical SMILES: CC(CC(NC1CCN(CC1)c1ccc(cc1)N1CCCC1=O)C)C
• InChI: InChI=1S/C21H33N3O/c1-16(2)15-17(3)22-18-10-13-23(14-11-18)19-6-8-20(9-7-19)24-12-4-5-21(24)25/h6-9,16-18,22H,4-5,10-15H2,1-3H3
• InChIKey: VBRUVUVHRXLUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4-methylpentan-2-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{4-[(4-methylpentan-2-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• 别名: 1-(4-{4-[(1,3-dimethylbutyl)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): -0.16044302
• LogD (pH = 7.4): 0.12681201
• Log P: 3.0813203
• 摩尔折射率: 104.3582 cm^3
• 极化性: 40.367893 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: 3.91
• LOG S: -5.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6