N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 677598
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC(c2c(Cl)cccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C23H25ClN4O/c1-15(18-7-3-5-9-20(18)24)25-22(29)17-11-13-28(14-12-17)23-26-16(2)19-8-4-6-10-21(19)27-23/h3-10,15,17H,11-14H2,1-2H3,(H,25,29)
• InChIKey: XRIWKHZRLJTSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.62927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.536235
• LogD (pH = 7.4): 4.5776443
• Log P: 4.5781994
• 摩尔折射率: 116.7036 cm^3
• 极化性: 45.620506 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4