N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 852264
• 分子式: C20H31FN4O2
• 平均质量: 378.4841432
• 单一同位素质量: 378.24310447
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CN(C)C)(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C20H31FN4O2/c1-20(2,14-24(3)4)13-23-18(26)11-17-19(27)22-9-10-25(17)12-15-5-7-16(21)8-6-15/h5-8,17H,9-14H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: LHXYZFALKBBPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6808858
• LogD (pH = 7.4): -0.75155103
• Log P: 1.1745015
• 摩尔折射率: 104.5436 cm^3
• 极化性: 40.51372 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -0.47
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7