N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 438611
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(ccn2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1nccn1C
• InChI: InChI=1S/C18H29N5O3/c1-21-8-5-19-16(21)13-20-18(25)15-3-4-17(24)23(14-15)7-2-6-22-9-11-26-12-10-22/h5,8,15H,2-4,6-7,9-14H2,1H3,(H,20,25)
• InChIKey: KFHSFVWCRKZZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.462024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3191564
• LogD (pH = 7.4): -1.4903787
• Log P: -1.3530297
• 摩尔折射率: 98.3105 cm^3
• 极化性: 37.904118 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7