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

• ChemBase编号: 575880
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c(c(n2)C)CCCC3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H28N4O3/c1-13-15-5-3-4-6-16(15)22-17(21-13)11-20-19(25)14-7-8-18(24)23(12-14)9-10-26-2/h14H,3-12H2,1-2H3,(H,20,25)
• InChIKey: XOHJGHRJJBLBEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59258986
• LogD (pH = 7.4): 0.5927242
• Log P: 0.5927266
• 摩尔折射率: 98.0414 cm^3
• 极化性: 37.616817 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.72
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5