N-[(2,4-difluorophenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 684982
• 分子式: C24H23F2N3O2
• 平均质量: 423.4551264
• 单一同位素质量: 423.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2N3O2/c25-20-8-7-19(21(26)12-20)14-28-23(30)13-22-24(31)27-9-10-29(22)15-16-5-6-17-3-1-2-4-18(17)11-16/h1-8,11-12,22H,9-10,13-15H2,(H,27,31)(H,28,30)
• InChIKey: MHBFLAMODIFJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-difluorobenzyl)-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.175265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7686398
• LogD (pH = 7.4): 2.903935
• Log P: 2.9808738
• 摩尔折射率: 114.179 cm^3
• 极化性: 44.667927 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -3.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6