N-[(3-fluorophenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 748589
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(F)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C24H24FN3O2/c25-20-9-3-5-17(13-20)15-27-23(29)14-22-24(30)26-11-12-28(22)16-19-8-4-7-18-6-1-2-10-21(18)19/h1-10,13,22H,11-12,14-16H2,(H,26,30)(H,27,29)
• InChIKey: MSTXFWHCQIOSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(3-fluorobenzyl)-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• 极化性: 45.01548 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.655965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2321844
• LogD (pH = 7.4): 2.6615212
• Log P: 2.838172
• 摩尔折射率: 113.9626 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.14
• LOG S: -2.46