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

• ChemBase编号: 356895
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)COc1ncnc2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-16-9-10-18(12-17(16)2)26-19-6-5-11-27(13-19)22(28)14-29-23-20-7-3-4-8-21(20)24-15-25-23/h3-4,7-10,12,15,19,26H,5-6,11,13-14H2,1-2H3
• InChIKey: CEUDMLYIORIMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.46
• LOG S: -5.47
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.606422
• LogD (pH = 7.4): 3.7450602
• Log P: 3.747148
• 摩尔折射率: 114.8538 cm^3
• 极化性: 44.37618 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.51185
• 质子受体: 5
• 质子供体: 1