3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 595374
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(=O)C(O)(CNCc2cc(c(cc2)F)F)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1)F)F)CCc1ccccc1
• InChI: InChI=1S/C21H24F2N2O2/c22-18-8-7-17(13-19(18)23)14-24-15-21(27)10-4-11-25(20(21)26)12-9-16-5-2-1-3-6-16/h1-3,5-8,13,24,27H,4,9-12,14-15H2
• InChIKey: RNPPXTFFRMPMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[(3,4-difluorobenzyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2669181
• LogD (pH = 7.4): 1.9799861
• Log P: 2.9521353
• 摩尔折射率: 100.3499 cm^3
• 极化性: 38.452023 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7