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

• ChemBase编号: 618081
• 分子式: C24H26ClNO3
• 平均质量: 411.92114
• 单一同位素质量: 411.16012138
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClNO3/c1-16-7-8-20-17(2)22(29-21(20)11-16)23(28)26-10-4-9-24(14-26,15-27)13-18-5-3-6-19(25)12-18/h3,5-8,11-12,27H,4,9-10,13-15H2,1-2H3
• InChIKey: RCGQLEMJXOYFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8721914
• LogD (pH = 7.4): 4.8721914
• Log P: 4.8721914
• 摩尔折射率: 116.018 cm^3
• 极化性: 45.307667 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: -6.28
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4