{4-[(2-chlorophenyl)methyl]-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 861881
• 分子式: C24H26ClNO3
• 平均质量: 411.92114
• 单一同位素质量: 411.16012138
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClNO3/c1-16-7-8-19-17(2)22(29-21(19)13-16)23(28)26-11-9-24(15-27,10-12-26)14-18-5-3-4-6-20(18)25/h3-8,13,27H,9-12,14-15H2,1-2H3
• InChIKey: QMXGSQGQBBGDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7162843
• LogD (pH = 7.4): 4.7162843
• Log P: 4.7162843
• 摩尔折射率: 116.172 cm^3
• 极化性: 45.23166 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.99
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4