N-butyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 535159
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(C(=O)N(C(C)C)CCCC)C1N(Cc2c(F)cccc2)CCNC1=O
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-4-5-11-24(15(2)3)19(25)13-18-20(26)22-10-12-23(18)14-16-8-6-7-9-17(16)21/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,22,26)
• InChIKey: BBLFVXOYARNQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-butyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropylacetamide
• 别名: N-butyl-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.777818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0721009
• LogD (pH = 7.4): 2.4377964
• Log P: 2.4451802
• 摩尔折射率: 100.8375 cm^3
• 极化性: 38.98466 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8