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

• ChemBase编号: 666006
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1ccccn1
• InChI: InChI=1S/C20H23F2N3O2/c1-24(13-16-5-2-3-9-23-16)14-20(27)8-4-10-25(19(20)26)12-15-6-7-17(21)18(22)11-15/h2-3,5-7,9,11,27H,4,8,10,12-14H2,1H3
• InChIKey: XRGXQBRTZDHWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.013924417
• LogD (pH = 7.4): 1.5934942
• Log P: 1.9103216
• 摩尔折射率: 98.2105 cm^3
• 极化性: 37.583828 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.26
• LOG S: -2.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6