1-(4-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 382653
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(NC3CC(NC(C3)(C)C)(C)C)CC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C24H38N4O/c1-23(2)16-19(17-24(3,4)26-23)25-18-11-14-27(15-12-18)20-7-9-21(10-8-20)28-13-5-6-22(28)29/h7-10,18-19,25-26H,5-6,11-17H2,1-4H3
• InChIKey: BVTNQJCRFTZHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• 别名: 1-(4-{4-[(2,2,6,6-tetramethylpiperidin-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: 2
• LogD (pH = 5.5): -4.010615
• LogD (pH = 7.4): -2.1979434
• Log P: 2.091889
• 摩尔折射率: 119.7876 cm^3
• 极化性: 46.69153 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.31
• LOG S: -4.93
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4