N-[(4-fluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 363931
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(Cc2ccc(F)cc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H27FN4O2/c1-16-21-11-10-20(31-3)13-22(21)27-24(26-16)29-12-4-5-18(15-29)23(30)28(2)14-17-6-8-19(25)9-7-17/h6-11,13,18H,4-5,12,14-15H2,1-3H3
• InChIKey: KQBHWPUIHVJTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7414107
• LogD (pH = 7.4): 3.9193633
• Log P: 3.922194
• 摩尔折射率: 118.9023 cm^3
• 极化性: 45.914955 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4