N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[4-(4-methylpiperazine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 630725
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: C(=O)(N1C(CC(=O)N(Cc2nc(c[nH]2)C)C)COCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCOCC1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H30N6O3/c1-14-11-19-16(20-14)12-22(3)17(25)10-15-13-27-9-8-24(15)18(26)23-6-4-21(2)5-7-23/h11,15H,4-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: GLINXJZYHPOZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[4-(4-methylpiperazine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[4-(4-methylpiperazine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{4-[(4-methyl-1-piperazinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.65479
• LogD (pH = 7.4): -1.7527933
• Log P: -1.6147981
• 摩尔折射率: 101.4097 cm^3
• 极化性: 39.061073 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.23
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4