{4-[(4-chlorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 346731
• 分子式: C19H24ClNO2
• 平均质量: 333.85236
• 单一同位素质量: 333.14955669
• SMILES: c1(oc(cc1)C)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(o1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO2/c1-15-2-7-18(23-15)13-21-10-8-19(14-22,9-11-21)12-16-3-5-17(20)6-4-16/h2-7,22H,8-14H2,1H3
• InChIKey: XBJIRDRVRJOJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.56976134
• LogD (pH = 7.4): 2.3039885
• Log P: 3.513529
• 摩尔折射率: 94.5825 cm^3
• 极化性: 36.47909 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.7
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5