1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 410878
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)NCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c1-22-11-7-16(8-12-22)21-14-19(25)9-4-10-23(18(19)24)13-15-5-2-3-6-17(15)20/h2-3,5-6,16,21,25H,4,7-14H2,1H3
• InChIKey: RRGQGYVBUOYDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[(1-methyl-4-piperidinyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.460534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2720037
• LogD (pH = 7.4): -1.7647918
• Log P: 0.8231052
• 摩尔折射率: 96.217 cm^3
• 极化性: 37.352253 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.95
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5