2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 740575
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CC1=CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H31NO2/c24-18-22(14-12-19-8-3-1-4-9-19)13-7-15-23(17-22)21(25)16-20-10-5-2-6-11-20/h1,3-4,8-10,24H,2,5-7,11-18H2
• InChIKey: RXFDIXMITAOZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: [1-(1-cyclohexen-1-ylacetyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6490963
• LogD (pH = 7.4): 3.649098
• Log P: 3.649098
• 摩尔折射率: 102.97 cm^3
• 极化性: 39.857513 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6