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

• ChemBase编号: 508740
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(C2CCN(C(=O)C)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32FN3O3/c1-16(27)23-8-5-18(6-9-23)25-11-10-24(19(15-25)7-12-26)14-17-3-4-20(28-2)13-21(17)22/h3-4,13,18-19,26H,5-12,14-15H2,1-2H3
• InChIKey: CNFZIVXPXMSDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3786936
• LogD (pH = 7.4): -0.6157505
• Log P: 0.43011808
• 摩尔折射率: 107.8806 cm^3
• 极化性: 41.722023 Å^3
• 极化表面积: 56.25 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: 0.7
• LOG S: -0.26
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5