1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 676313
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H31FN2O4/c1-27-14-16-6-10-23(11-7-16)15-21(26)8-3-9-24(20(21)25)13-17-12-18(28-2)4-5-19(17)22/h4-5,12,16,26H,3,6-11,13-15H2,1-2H3
• InChIKey: WOZHHCUWCQBUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.447583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.90475
• LogD (pH = 7.4): -0.5233847
• Log P: 1.4434626
• 摩尔折射率: 105.8173 cm^3
• 极化性: 40.911304 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.64
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7