7-chloro-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 327734
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(=O)c2c(ncn1CCCN1C(CO)CCCC1)cc(cc2)Cl
• Canonical SMILES: OCC1CCCCN1CCCn1cnc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN3O2/c18-13-5-6-15-16(10-13)19-12-21(17(15)23)9-3-8-20-7-2-1-4-14(20)11-22/h5-6,10,12,14,22H,1-4,7-9,11H2
• InChIKey: CKWBZYFMJUKYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-chloro-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}quinazolin-4-one
• 别名: 7-chloro-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.112716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2598335
• LogD (pH = 7.4): 0.40216142
• Log P: 1.851098
• 摩尔折射率: 93.5899 cm^3
• 极化性: 34.865448 Å^3
• 极化表面积: 56.14 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: 1
• Log P: 2.25
• LOG S: -3.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5