N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 607923
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H25FN4O2/c24-20-9-3-1-6-17(20)14-27-12-5-7-18(15-27)26-22(29)11-13-28-16-25-21-10-4-2-8-19(21)23(28)30/h1-4,6,8-10,16,18H,5,7,11-15H2,(H,26,29)
• InChIKey: SSBYJEUZFGLOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.702842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65509737
• LogD (pH = 7.4): 2.1886444
• Log P: 2.4315314
• 摩尔折射率: 115.3583 cm^3
• 极化性: 42.819176 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6