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

• ChemBase编号: 342960
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(nc2c(cn1)C(NCc1cc(Cl)ccc1)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN4O/c22-17-4-1-3-16(11-17)12-23-19-5-2-6-20-18(19)13-24-21(25-20)26-9-7-15(14-27)8-10-26/h1,3-4,11,13,15,19,23,27H,2,5-10,12,14H2
• InChIKey: ZXCRCFNOGQVUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(3-chlorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(3-chlorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: (1-{5-[(3-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): 0.5258723
• LogD (pH = 7.4): 2.1825976
• Log P: 3.3648012
• 摩尔折射率: 110.0626 cm^3
• 极化性: 41.995346 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: -5.08
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5