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

• ChemBase编号: 375122
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nc2c(C(NC(=O)C3CCCCC3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)C1CCCCC1)(C)C
• InChI: InChI=1S/C22H34N4O2/c1-22(2)12-18(24-20(28)15-6-4-3-5-7-15)17-14-23-21(25-19(17)13-22)26-10-8-16(27)9-11-26/h14-16,18,27H,3-13H2,1-2H3,(H,24,28)
• InChIKey: JTJZOCLFOZWXAI-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]cyclohexanecarboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]cyclohexanecarboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.918091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6572437
• LogD (pH = 7.4): 2.6624506
• Log P: 2.6625173
• 摩尔折射率: 110.7223 cm^3
• 极化性: 42.390415 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: 2.55
• LOG S: -5.66
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3