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

• ChemBase编号: 511775
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: c1(oc(cc1)CO)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO3/c20-16-3-1-15(2-4-16)11-19(14-23)7-9-21(10-8-19)12-17-5-6-18(13-22)24-17/h1-6,22-23H,7-14H2
• InChIKey: DNBAWYSUVKLLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24823153
• LogD (pH = 7.4): 1.5236976
• Log P: 2.466619
• 摩尔折射率: 96.1262 cm^3
• 极化性: 37.179688 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.97
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6