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

• ChemBase编号: 343371
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c25-20(23-11-3-4-12-23)14-19-21(26)22-10-13-24(19)15-17-8-5-7-16-6-1-2-9-18(16)17/h1-2,5-9,19H,3-4,10-15H2,(H,22,26)
• InChIKey: OGVHGUWUAWOVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.015752653
• LogD (pH = 7.4): 1.4311284
• Log P: 1.6004704
• 摩尔折射率: 101.5713 cm^3
• 极化性: 40.58573 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: 1.39
• LOG S: -2.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4