4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 396157
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-20(23-10-3-4-11-23)14-19-21(26)22-9-12-24(19)15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-8,13,19H,3-4,9-12,14-15H2,(H,22,26)
• InChIKey: UJKYHNGYDMWILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-naphthylmethyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.37236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3810501
• LogD (pH = 7.4): 1.5223627
• Log P: 1.6004704
• 摩尔折射率: 101.5713 cm^3
• 极化性: 40.584972 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.78
• LOG S: -1.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4