{3-[(2,4-difluorophenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 352874
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H28F2N2O3/c25-20-6-5-19(22(26)14-20)15-24(17-29)7-2-8-28(16-24)23(30)18-3-1-4-21(13-18)27-9-11-31-12-10-27/h1,3-6,13-14,29H,2,7-12,15-17H2
• InChIKey: ZJKXWWVFAQMISU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3371243
• LogD (pH = 7.4): 3.3371267
• Log P: 3.3371267
• 摩尔折射率: 116.3481 cm^3
• 极化性: 43.37792 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5