3-[2-phenyl-2-(piperidin-1-yl)ethyl]-3,4-dihydropteridin-4-one

• ChemBase编号: 554301
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(=O)c2c(nc1)nccn2)CC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1nccn2)CC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H21N5O/c25-19-17-18(21-10-9-20-17)22-14-24(19)13-16(15-7-3-1-4-8-15)23-11-5-2-6-12-23/h1,3-4,7-10,14,16H,2,5-6,11-13H2
• InChIKey: WDEWZKCMNCDTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-phenyl-2-(piperidin-1-yl)ethyl]-3,4-dihydropteridin-4-one
• IUPAC传统名: 3-[2-phenyl-2-(piperidin-1-yl)ethyl]pteridin-4-one
• 别名: 3-(2-phenyl-2-piperidin-1-ylethyl)pteridin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38733888
• LogD (pH = 7.4): 1.3830423
• Log P: 2.1466317
• 摩尔折射率: 97.8677 cm^3
• 极化性: 36.4847 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4