{1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 822411
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1oc(c(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29NO2/c1-17-13-20(24-18(17)2)14-22-12-6-10-21(15-22,16-23)11-9-19-7-4-3-5-8-19/h3-5,7-8,13,23H,6,9-12,14-16H2,1-2H3
• InChIKey: ZUOXDXUXZOIXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0707035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9974642
• LogD (pH = 7.4): 2.702572
• Log P: 4.0233817
• 摩尔折射率: 99.2659 cm^3
• 极化性: 38.239914 Å^3
• 极化表面积: 36.61 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: 1
• Log P: 4.29
• LOG S: -4.22
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6