N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-phenylpropanamide

• ChemBase编号: 683824
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc2c(C(NC(=O)CCc3ccccc3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-16-18-11-13-27(14-12-18)23-24-15-19-20(7-4-8-21(19)26-23)25-22(29)10-9-17-5-2-1-3-6-17/h1-3,5-6,15,18,20,28H,4,7-14,16H2,(H,25,29)
• InChIKey: OSDYZLPZYMFIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-phenylpropanamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-phenylpropanamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.050591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.695355
• LogD (pH = 7.4): 2.7013807
• Log P: 2.701458
• 摩尔折射率: 114.6373 cm^3
• 极化性: 43.500187 Å^3
• 极化表面积: 78.35 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: 2.2
• LOG S: -5.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6