1-tert-butyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 749430
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-14-10-17(11-15(2)21-14)22-6-8-23(9-7-22)19(26)16-12-18(25)24(13-16)20(3,4)5/h10-11,16H,6-9,12-13H2,1-5H3
• InChIKey: DZQNJNHQCWDCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4110081
• LogD (pH = 7.4): -1.1116781
• Log P: 0.5003956
• 摩尔折射率: 102.2364 cm^3
• 极化性: 39.00141 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3