(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 354059
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(oc(cc1)CN1CC(CC=C)(CO)CCC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27NO3/c1-3-11-21(16-23)12-4-13-22(15-21)14-19-9-10-20(25-19)17-5-7-18(24-2)8-6-17/h3,5-10,23H,1,4,11-16H2,2H3
• InChIKey: PIDNWHBJLWMLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: (3-allyl-1-{[5-(4-methoxyphenyl)-2-furyl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.061494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10701921
• LogD (pH = 7.4): 1.7229533
• Log P: 3.2821624
• 摩尔折射率: 100.501 cm^3
• 极化性: 40.277283 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.8
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7