{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 358362
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-22(2)18-20-16-8-5-4-7-15(16)17(21-18)23-11-6-9-19(13-23,14-24)10-12-25-3/h24H,4-14H2,1-3H3
• InChIKey: VIOSUYKPPVMVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3090432
• LogD (pH = 7.4): 2.613779
• Log P: 2.8288221
• 摩尔折射率: 102.9647 cm^3
• 极化性: 38.141216 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6