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

• ChemBase编号: 668139
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-21(17-7-11-25-12-8-17)14-19(24)9-2-10-22(18(19)23)13-15-3-5-16(20)6-4-15/h3-6,17,24H,2,7-14H2,1H3
• InChIKey: OWGGAOIHQXOZKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.455275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2846181
• LogD (pH = 7.4): -1.1521682
• Log P: 1.1405331
• 摩尔折射率: 94.5361 cm^3
• 极化性: 36.538506 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.8