{5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 628691
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N1(CC(c2ccccc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C17H21NO2/c19-13-17-9-8-16(20-17)12-18-10-4-7-15(11-18)14-5-2-1-3-6-14/h1-3,5-6,8-9,15,19H,4,7,10-13H2
• InChIKey: DVFUPLJYDUYLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methanol
• 别名: {5-[(3-phenylpiperidin-1-yl)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.726019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.71002614
• LogD (pH = 7.4): 0.8961449
• Log P: 2.4766836
• 摩尔折射率: 80.3936 cm^3
• 极化性: 31.01266 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.62
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4