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

• ChemBase编号: 530930
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc2c(cn1)C(NCc1cc(c(cc1)OC)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H32N4O2/c1-16-12-18(6-7-22(16)29-2)13-24-20-4-3-5-21-19(20)14-25-23(26-21)27-10-8-17(15-28)9-11-27/h6-7,12,14,17,20,24,28H,3-5,8-11,13,15H2,1-2H3
• InChIKey: YRILRPRLACSCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(4-methoxy-3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(4-methoxy-3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: (1-{5-[(4-methoxy-3-methylbenzyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21335696
• LogD (pH = 7.4): 1.8297775
• Log P: 3.1165066
• 摩尔折射率: 116.7622 cm^3
• 极化性: 44.41493 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.92
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5