2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopentylacetamide

• ChemBase编号: 739579
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NC1CCCC1
• InChI: InChI=1S/C18H23ClFN3O2/c19-14-6-5-12(9-15(14)20)11-23-8-7-21-18(25)16(23)10-17(24)22-13-3-1-2-4-13/h5-6,9,13,16H,1-4,7-8,10-11H2,(H,21,25)(H,22,24)
• InChIKey: UZRUNUPFJCYYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopentylacetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopentylacetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 12.848845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9680536
• LogD (pH = 7.4): 2.081309
• Log P: 2.0829687
• 摩尔折射率: 94.1178 cm^3
• 极化性: 36.530666 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5