N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 468182
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCCC3)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C26H34N4O2/c1-19-22-11-5-6-12-23(22)29-24(28-19)15-16-27-26(32)21-13-14-25(31)30(18-21)17-7-10-20-8-3-2-4-9-20/h2-4,8-9,21H,5-7,10-18H2,1H3,(H,27,32)
• InChIKey: NICRQJMXLZMJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.483468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.32261
• LogD (pH = 7.4): 3.3229482
• Log P: 3.3229525
• 摩尔折射率: 125.6659 cm^3
• 极化性: 48.32242 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.75
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8