ethyl 4-{2-[(2-ethylpiperidin-1-yl)methyl]-8-methylquinazolin-4-yl}piperazine-1-carboxylate

• ChemBase编号: 456300
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(nc(n1)CN1C(CC)CCCC1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(CN2CCCCC2CC)nc2c1cccc2C
• InChI: InChI=1S/C24H35N5O2/c1-4-19-10-6-7-12-29(19)17-21-25-22-18(3)9-8-11-20(22)23(26-21)27-13-15-28(16-14-27)24(30)31-5-2/h8-9,11,19H,4-7,10,12-17H2,1-3H3
• InChIKey: SBHAVSHGKFMHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(2-ethylpiperidin-1-yl)methyl]-8-methylquinazolin-4-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[(2-ethylpiperidin-1-yl)methyl]-8-methylquinazolin-4-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{2-[(2-ethyl-1-piperidinyl)methyl]-8-methyl-4-quinazolinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2414634
• LogD (pH = 7.4): 4.7405534
• Log P: 4.9581795
• 摩尔折射率: 124.4155 cm^3
• 极化性: 48.544098 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3