N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]cyclopentanecarboxamide

• ChemBase编号: 703433
• 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)C3CCCC3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)C1CCCC1)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2)11-17(23-19(27)14-5-3-4-6-14)16-13-22-20(24-18(16)12-21)25-9-7-15(26)8-10-25/h13-15,17,26H,3-12H2,1-2H3,(H,23,27)
• InChIKey: FQCMFIVIVUIUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]cyclopentanecarboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.897241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.212675
• LogD (pH = 7.4): 2.2178817
• Log P: 2.2179487
• 摩尔折射率: 106.1213 cm^3
• 极化性: 40.551476 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3