[1-(5-{[(2-chlorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 318413
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(nc2c(cn1)C(NCc1c(Cl)cccc1)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-5-2-1-4-16(18)12-23-19-6-3-7-20-17(19)13-24-21(25-20)26-10-8-15(14-27)9-11-26/h1-2,4-5,13,15,19,23,27H,3,6-12,14H2
• InChIKey: HSATVHOYBYRPPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8947058
• LogD (pH = 7.4): 2.629118
• Log P: 3.3648012
• 摩尔折射率: 110.0626 cm^3
• 极化性: 41.99929 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.88
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5