4-[(2-fluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 464823
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-27-14-15-6-9-23(10-7-15)19(25)12-18-20(26)22-8-11-24(18)13-16-4-2-3-5-17(16)21/h2-5,15,18H,6-14H2,1H3,(H,22,26)
• InChIKey: GSEFSZBQTBNYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.513233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36760363
• LogD (pH = 7.4): 0.7614218
• Log P: 0.76968503
• 摩尔折射率: 101.09 cm^3
• 极化性: 38.981266 Å^3
• 极化表面积: 61.88 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: 1.41
• LOG S: -1.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5