N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 332794
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)N)CC(C(=O)N(CCC2=CCCCC2)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)N)CCC1=CCCCC1
• InChI: InChI=1S/C17H29N3O2/c1-2-19(12-10-14-7-4-3-5-8-14)16(21)15-9-6-11-20(13-15)17(18)22/h7,15H,2-6,8-13H2,1H3,(H2,18,22)
• InChIKey: UVRYCTXIEBGBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N3-ethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-(2-cyclohex-1-en-1-ylethyl)-N~3~-ethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3850719
• LogD (pH = 7.4): 1.3850726
• Log P: 1.3850726
• 摩尔折射率: 88.8011 cm^3
• 极化性: 33.89771 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.890269
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 1.84
• LOG S: -3.02
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2