N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 830958
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-11-9-16-6-2-1-3-7-16)14-18-20(26)23-12-13-24(18)15-17-8-4-5-10-21-17/h4-6,8,10,18H,1-3,7,9,11-15H2,(H,22,25)(H,23,26)
• InChIKey: VARYIPFTQHEBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7345545
• LogD (pH = 7.4): 0.9177237
• Log P: 0.9206384
• 摩尔折射率: 101.2773 cm^3
• 极化性: 39.295288 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7