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

• ChemBase编号: 692835
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(C(NC(=O)C3CCCCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c26-14-15-9-11-25(12-10-15)21-22-13-17-18(7-4-8-19(17)24-21)23-20(27)16-5-2-1-3-6-16/h13,15-16,18,26H,1-12,14H2,(H,23,27)
• InChIKey: WLGZEHSGIJOWDA-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}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclohexanecarboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.026297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5299482
• LogD (pH = 7.4): 2.5359745
• Log P: 2.5360518
• 摩尔折射率: 106.5166 cm^3
• 极化性: 40.551662 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: 2.13
• LOG S: -5.13
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4