2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 824170
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H28FN5O2/c1-15-17-7-3-5-9-19(17)28-21(27-15)13-26-22(30)12-20-23(31)25-10-11-29(20)14-16-6-2-4-8-18(16)24/h2,4,6,8,20H,3,5,7,9-14H2,1H3,(H,25,31)(H,26,30)
• InChIKey: NHIIBIFEIRHABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.509424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5858976
• LogD (pH = 7.4): 1.938596
• Log P: 1.9456089
• 摩尔折射率: 115.3373 cm^3
• 极化性: 44.010178 Å^3
• 极化表面积: 87.22 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: 2.58
• LOG S: -3.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6