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

• ChemBase编号: 575172
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4O3/c20-16-3-1-2-15(12-16)14-24-5-4-21-19(27)17(24)13-18(26)23-8-6-22(7-9-23)10-11-25/h1-3,12,17,25H,4-11,13-14H2,(H,21,27)
• InChIKey: OFANYFONFFDVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.518842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3971746
• LogD (pH = 7.4): -0.6219468
• Log P: -0.49508426
• 摩尔折射率: 100.1389 cm^3
• 极化性: 38.608017 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 1.5
• LOG S: 0.52
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6