N-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 837012
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H30FN3O3/c1-17(29)25-20-6-3-18(4-7-20)14-26-10-11-27(21(16-26)9-12-28)15-19-5-8-22(30-2)13-23(19)24/h3-8,13,21,28H,9-12,14-16H2,1-2H3,(H,25,29)
• InChIKey: FVAIWVYTTNVKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18611781
• LogD (pH = 7.4): 1.5553141
• Log P: 2.138601
• 摩尔折射率: 117.6339 cm^3
• 极化性: 44.64572 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -1.54
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7