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

• ChemBase编号: 545440
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-27(30-15-12-24(13-16-30)22-6-2-1-3-7-22)19-26-28(33)29-14-17-31(26)20-21-10-11-23-8-4-5-9-25(23)18-21/h1-11,18,24,26H,12-17,19-20H2,(H,29,33)
• InChIKey: WZFWWOMPOGMAJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2464418
• LogD (pH = 7.4): 3.3877535
• Log P: 3.4658623
• 摩尔折射率: 130.8159 cm^3
• 极化性: 52.055496 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: 4.74
• LOG S: -4.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5