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

• ChemBase编号: 766719
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc2c(C(NC(=O)c3ccc(cc3)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-7-17(8-6-15)21(28)24-19-3-2-4-20-18(19)13-23-22(25-20)26-11-9-16(14-27)10-12-26/h5-8,13,16,19,27H,2-4,9-12,14H2,1H3,(H,24,28)
• InChIKey: KIUDWHRXZYKFGY-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}-4-methylbenzamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-4-methylbenzamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.04774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7840433
• LogD (pH = 7.4): 2.790068
• Log P: 2.7901454
• 摩尔折射率: 111.0261 cm^3
• 极化性: 41.36659 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4