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

• ChemBase编号: 318156
• 分子式: C24H25F2NO3
• 平均质量: 413.4570064
• 单一同位素质量: 413.18025011
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2NO3/c1-15-4-7-19-16(2)22(30-21(19)10-15)23(29)27-9-3-8-24(13-27,14-28)12-17-5-6-18(25)11-20(17)26/h4-7,10-11,28H,3,8-9,12-14H2,1-2H3
• InChIKey: VEWBUZDLJNIPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5535507
• LogD (pH = 7.4): 4.5535507
• Log P: 4.5535507
• 摩尔折射率: 111.646 cm^3
• 极化性: 42.77365 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: 4.11
• LOG S: -6.11
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4