N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 497162
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H31N3O2/c29-24(26-14-13-19-7-2-1-3-8-19)17-23-25(30)27-15-16-28(23)18-21-11-6-10-20-9-4-5-12-22(20)21/h4-7,9-12,23H,1-3,8,13-18H2,(H,26,29)(H,27,30)
• InChIKey: UMEZBMHFCGDTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.315593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4414252
• LogD (pH = 7.4): 2.870096
• Log P: 3.0463157
• 摩尔折射率: 120.4066 cm^3
• 极化性: 47.730896 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -2.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7