1-(cyclohexylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 358169
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c(c(n2)C)CCCC3)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H34N4O2/c1-16-19-9-5-6-10-20(19)26-21(25-16)13-24-23(29)18-11-12-22(28)27(15-18)14-17-7-3-2-4-8-17/h17-18H,2-15H2,1H3,(H,24,29)
• InChIKey: IAKIOZMZDYAWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7258327
• LogD (pH = 7.4): 2.7259672
• Log P: 2.7259696
• 摩尔折射率: 112.7429 cm^3
• 极化性: 43.529976 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 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: -4.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5