N-(1,4-dioxan-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 372545
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)NCC1COCCO1
• InChI: InChI=1S/C20H25FN4O3/c1-13-17-10-15(21)2-3-18(17)24-20(23-13)25-6-4-14(5-7-25)19(26)22-11-16-12-27-8-9-28-16/h2-3,10,14,16H,4-9,11-12H2,1H3,(H,22,26)
• InChIKey: NHMRYUBHJLHNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.194236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7644026
• LogD (pH = 7.4): 1.7700275
• Log P: 1.7700998
• 摩尔折射率: 102.872 cm^3
• 极化性: 40.027615 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.47
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4