4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 556420
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c15-14(16,17)11-8-3-1-2-4-9(8)19-13(20-11)21-6-5-18-10(7-21)12(22)23/h10,18H,1-7H2,(H,22,23)
• InChIKey: ZCEVZNUUJGSIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5385863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.109463155
• LogD (pH = 7.4): 0.10074317
• Log P: 0.109449774
• 摩尔折射率: 76.3423 cm^3
• 极化性: 28.009943 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -6.12
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2