4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 789556
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27)
• InChIKey: NEWOQPRRWVAOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.268669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26869652
• LogD (pH = 7.4): -0.035081826
• Log P: -0.031112738
• 摩尔折射率: 102.802 cm^3
• 极化性: 39.62269 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.14
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5