1-(4-{4-[(butan-2-yl)amino]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one

• ChemBase编号: 383936
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC(CC)C)CC2)cc1
• Canonical SMILES: CCC(NC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C20H31N3O/c1-4-15(2)21-17-11-13-22(14-12-17)18-6-8-19(9-7-18)23-16(3)5-10-20(23)24/h6-9,15-17,21H,4-5,10-14H2,1-3H3
• InChIKey: HQIAKMYEODCDRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47473276
• LogD (pH = 7.4): -0.17440121
• Log P: 2.7663076
• 摩尔折射率: 99.6274 cm^3
• 极化性: 38.52314 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5