1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 385260
• 分子式: C22H25F2NO3
• 平均质量: 389.4356064
• 单一同位素质量: 389.18025011
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2NO3/c1-28-19-5-2-4-16(10-19)11-21(27)25-9-3-8-22(14-25,15-26)13-17-6-7-18(23)12-20(17)24/h2,4-7,10,12,26H,3,8-9,11,13-15H2,1H3
• InChIKey: SDBGTZRVELAKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethanone
• 别名: {3-(2,4-difluorobenzyl)-1-[(3-methoxyphenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2700775
• LogD (pH = 7.4): 3.2700775
• Log P: 3.2700775
• 摩尔折射率: 103.3596 cm^3
• 极化性: 39.465603 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5