N-[(3,4-difluorophenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 826492
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H25F2N3O/c1-16-3-2-4-18(13-16)26-11-9-25(10-12-26)8-7-21(27)24-15-17-5-6-19(22)20(23)14-17/h2-6,13-14H,7-12,15H2,1H3,(H,24,27)
• InChIKey: MECCXJNWJFKTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.288506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98267347
• LogD (pH = 7.4): 2.7563198
• Log P: 3.5834372
• 摩尔折射率: 104.1262 cm^3
• 极化性: 38.884056 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6