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

• ChemBase编号: 699205
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H22F2N2O3/c1-19(7-8-21)11-16(23)5-2-6-20(15(16)22)10-12-3-4-13(17)14(18)9-12/h3-4,9,21,23H,2,5-8,10-11H2,1H3
• InChIKey: VBTYIUXMJYHSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.425834
• LogD (pH = 7.4): -0.73524725
• Log P: 0.6319469
• 摩尔折射率: 82.5693 cm^3
• 极化性: 31.432564 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6