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

• ChemBase编号: 415500
• 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(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C20H23F2N3O2/c1-24(12-16-4-2-8-23-11-16)14-20(27)7-3-9-25(19(20)26)13-15-5-6-17(21)18(22)10-15/h2,4-6,8,10-11,27H,3,7,9,12-14H2,1H3
• InChIKey: TXELJPKFGXPTOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8642797
• LogD (pH = 7.4): 0.90916866
• Log P: 1.8288497
• 摩尔折射率: 98.7327 cm^3
• 极化性: 37.58302 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: -2.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6