2-(3-hydroxypiperidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 609025
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c2c(c(nc1CNC(=O)CN1CC(O)CCC1)C)CCCC2
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H26N4O2/c1-12-14-6-2-3-7-15(14)20-16(19-12)9-18-17(23)11-21-8-4-5-13(22)10-21/h13,22H,2-11H2,1H3,(H,18,23)
• InChIKey: AMPVMGBMQHYPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.968196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82624274
• LogD (pH = 7.4): 0.5192415
• Log P: 0.6568161
• 摩尔折射率: 88.7326 cm^3
• 极化性: 34.153244 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4