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

• ChemBase编号: 511681
• 分子式: C20H26ClNO3
• 平均质量: 363.87834
• 单一同位素质量: 363.16012138
• SMILES: c1(oc(cc1)COC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClNO3/c1-24-13-19-7-6-18(25-19)12-22-9-3-8-20(14-22,15-23)11-16-4-2-5-17(21)10-16/h2,4-7,10,23H,3,8-9,11-15H2,1H3
• InChIKey: UGVQFPGECPKZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5476365
• LogD (pH = 7.4): 2.3193777
• Log P: 3.2656531
• 摩尔折射率: 100.7234 cm^3
• 极化性: 39.09261 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.45
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6