N-(1,4-dioxan-2-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 532144
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC1COCCO1
• InChI: InChI=1S/C22H30N4O3/c1-14-10-19-16(3)24-22(25-20(19)11-15(14)2)26-6-4-17(5-7-26)21(27)23-12-18-13-28-8-9-29-18/h10-11,17-18H,4-9,12-13H2,1-3H3,(H,23,27)
• InChIKey: KSHZYIBMAPVLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.328313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.449709
• LogD (pH = 7.4): 2.6509411
• Log P: 2.6542406
• 摩尔折射率: 112.738 cm^3
• 极化性: 43.864647 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: 2.15
• LOG S: -5.05
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4