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

• ChemBase编号: 729205
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O3/c1-27-13-15-6-10-23(11-7-15)14-20(26)8-3-9-24(19(20)25)12-16-4-2-5-17(21)18(16)22/h2,4-5,15,26H,3,6-14H2,1H3
• InChIKey: CFAHGXWORDSPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.09404 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.447529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6032591
• LogD (pH = 7.4): -0.21940948
• Log P: 1.7438358
• 摩尔折射率: 99.5705 cm^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: 1.92
• LOG S: -3.0