3-{1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 748993
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c18-17(19,20)15-12-5-1-2-6-13(12)22-16(23-15)24-9-3-4-11(10-24)7-8-14(21)25/h11H,1-10H2,(H2,21,25)
• InChIKey: MKEBVTDTZGMUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-{1-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.854681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4027946
• LogD (pH = 7.4): 3.4037144
• Log P: 3.4037263
• 摩尔折射率: 89.0602 cm^3
• 极化性: 32.53769 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 3.4
• LOG S: -4.7
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5