N-(2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 567044
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-14(2)19(26)21-11-18(25)23-9-8-22(17(13-23)7-10-24)12-15-3-5-16(20)6-4-15/h3-6,14,17,24H,7-13H2,1-2H3,(H,21,26)
• InChIKey: UFJUCPFMRMCMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-{2-[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.000242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34788567
• LogD (pH = 7.4): 0.64686126
• Log P: 0.69922215
• 摩尔折射率: 97.9712 cm^3
• 极化性: 37.79522 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7