4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 746931
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29N3O2/c32-27(30-16-13-22(14-17-30)21-7-2-1-3-8-21)19-26-28(33)29-15-18-31(26)20-24-11-6-10-23-9-4-5-12-25(23)24/h1-13,26H,14-20H2,(H,29,33)
• InChIKey: IKQHKHKALCSEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(1-naphthylmethyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7422252
• LogD (pH = 7.4): 3.1759825
• Log P: 3.3549235
• 摩尔折射率: 131.5119 cm^3
• 极化性: 51.89704 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5