3-[2-(morpholin-4-yl)-2-oxoethyl]-4-(naphthalen-1-ylmethyl)piperazin-2-one

• ChemBase编号: 753476
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c25-20(23-10-12-27-13-11-23)14-19-21(26)22-8-9-24(19)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,19H,8-15H2,(H,22,26)
• InChIKey: FKNXNZDLMXSFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-yl)-2-oxoethyl]-4-(naphthalen-1-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(morpholin-4-yl)-2-oxoethyl]-4-(naphthalen-1-ylmethyl)piperazin-2-one
• 别名: 3-[2-(4-morpholinyl)-2-oxoethyl]-4-(1-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.316865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6085443
• LogD (pH = 7.4): 0.8068277
• Log P: 0.97617257
• 摩尔折射率: 103.1048 cm^3
• 极化性: 41.262768 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4