[1-(3-chlorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 835949
• 分子式: C20H20ClF2NO2
• 平均质量: 379.8281064
• 单一同位素质量: 379.11506301
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)Cl)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H20ClF2NO2/c21-16-4-1-3-14(9-16)19(26)24-8-2-7-20(12-24,13-25)11-15-5-6-17(22)10-18(15)23/h1,3-6,9-10,25H,2,7-8,11-13H2
• InChIKey: MVVSPXBAHWPWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chlorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-chlorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(3-chlorobenzoyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.051628
• LogD (pH = 7.4): 4.051628
• Log P: 4.051628
• 摩尔折射率: 97.6498 cm^3
• 极化性: 36.804024 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4