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

• ChemBase编号: 381367
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(CC2OCCOC2)C)CC1
• Canonical SMILES: O=C(N(CC1COCCO1)C)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-15-18-5-3-4-6-19(18)23-21(22-15)25-9-7-16(8-10-25)20(26)24(2)13-17-14-27-11-12-28-17/h3-6,16-17H,7-14H2,1-2H3
• InChIKey: IXERZTNMBTWECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8091087
• LogD (pH = 7.4): 1.8505188
• Log P: 1.8510739
• 摩尔折射率: 107.5523 cm^3
• 极化性: 42.181427 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4