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

• ChemBase编号: 367116
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc2c(cn1)C(NC/C(=C/c1ccccc1)/C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H32N4O/c1-18(14-19-6-3-2-4-7-19)15-25-22-8-5-9-23-21(22)16-26-24(27-23)28-12-10-20(17-29)11-13-28/h2-4,6-7,14,16,20,22,25,29H,5,8-13,15,17H2,1H3/b18-14+
• InChIKey: HDDMTRRDNXOWRN-NBVRZTHBSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]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): 0.62644905
• LogD (pH = 7.4): 2.1653411
• Log P: 3.6140335
• 摩尔折射率: 119.8584 cm^3
• 极化性: 45.507744 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.43
• LOG S: -5.41
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6