4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 334195
• 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)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H28FN3O4/c1-27-15-5-8-23(9-6-15)19(25)12-18-20(26)22-7-10-24(18)13-14-3-4-16(28-2)11-17(14)21/h3-4,11,15,18H,5-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: XDAQIKWYBYYKSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.192244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08617128
• LogD (pH = 7.4): 0.1474429
• Log P: 0.15141302
• 摩尔折射率: 102.7352 cm^3
• 极化性: 39.69222 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.85
• LOG S: -0.97
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4