1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 373994
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)COc1ncnc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-27(15-13-19-8-3-2-4-9-19)20-10-7-14-28(16-20)23(29)17-30-24-21-11-5-6-12-22(21)25-18-26-24/h2-6,8-9,11-12,18,20H,7,10,13-17H2,1H3
• InChIKey: LOLKTUJYQMCUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethanone
• 别名: N-methyl-N-(2-phenylethyl)-1-[(4-quinazolinyloxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.51189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2885093
• LogD (pH = 7.4): 1.8933047
• Log P: 3.477585
• 摩尔折射率: 117.8753 cm^3
• 极化性: 46.693943 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7