N-cyclohexyl-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 504525
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(CC(=O)NC2CCCCC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-9-17(14-20)10-6-11-19(13-17)12-16(21)18-15-7-4-3-5-8-15/h2,15,20H,1,3-14H2,(H,18,21)
• InChIKey: LLLQGVJKLPUPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• 别名: 2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N-cyclohexylacetamide

理论计算性质

JChem

• Acid pKa: 14.9953165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3924331
• LogD (pH = 7.4): 1.3107969
• Log P: 1.7818748
• 摩尔折射率: 85.8383 cm^3
• 极化性: 33.69475 Å^3
• 极化表面积: 52.57 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: 2.78
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6