N-(2,2-dimethyloxan-4-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 348665
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-19-13-18(27-4)5-6-20(19)25-21(23-15)26-10-7-16(8-11-26)24-17-9-12-28-22(2,3)14-17/h5-6,13,16-17,24H,7-12,14H2,1-4H3
• InChIKey: HENCVMFYMKXYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(6-methoxy-4-methyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79416287
• LogD (pH = 7.4): -0.38271672
• Log P: 2.4876873
• 摩尔折射率: 111.9187 cm^3
• 极化性: 44.332638 Å^3
• 极化表面积: 59.51 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: 2.89
• LOG S: -5.4
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3