1-tert-butyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 521045
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CCn3c(ncc3)C)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H32N4O2/c1-15-21-8-12-22(15)9-5-16-6-10-23(11-7-16)19(26)17-13-18(25)24(14-17)20(2,3)4/h8,12,16-17H,5-7,9-11,13-14H2,1-4H3
• InChIKey: NHXLKEDFOAMUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43045628
• LogD (pH = 7.4): 0.33737993
• Log P: 0.5824568
• 摩尔折射率: 101.9709 cm^3
• 极化性: 39.259277 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5