{3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 852951
• 分子式: C20H26ClNO2
• 平均质量: 347.87894
• 单一同位素质量: 347.16520676
• SMILES: c1(oc(cc1)CC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClNO2/c1-2-18-7-8-19(24-18)13-22-10-4-9-20(14-22,15-23)12-16-5-3-6-17(21)11-16/h3,5-8,11,23H,2,4,9-10,12-15H2,1H3
• InChIKey: KLEVJYPJAAFBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2898849
• LogD (pH = 7.4): 3.0351667
• Log P: 4.191959
• 摩尔折射率: 98.9525 cm^3
• 极化性: 38.322308 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: 4.55
• LOG S: -4.11
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5