1-tert-butyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 497979
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3cnccc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)23-14-16(11-17(23)24)18(25)22-9-7-21(8-10-22)13-15-5-4-6-20-12-15/h4-6,12,16H,7-11,13-14H2,1-3H3
• InChIKey: FTXUGNNQJCOSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(3-pyridinylmethyl)-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): -0.8417885
• LogD (pH = 7.4): 0.03335156
• Log P: 0.071008176
• 摩尔折射率: 97.1675 cm^3
• 极化性: 37.696762 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4