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

• ChemBase编号: 840666
• 分子式: C24H26FNO3
• 平均质量: 395.4665432
• 单一同位素质量: 395.18967192
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FNO3/c1-16-4-9-20-17(2)22(29-21(20)12-16)23(28)26-11-3-10-24(14-26,15-27)13-18-5-7-19(25)8-6-18/h4-9,12,27H,3,10-11,13-15H2,1-2H3
• InChIKey: BDKARPCKIPFGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4108486
• LogD (pH = 7.4): 4.4108486
• Log P: 4.4108486
• 摩尔折射率: 111.4296 cm^3
• 极化性: 43.095993 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: 3.97
• LOG S: -5.89
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4