1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 338859
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(C(=O)C2CCC2)CC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1nccn1C
• InChI: InChI=1S/C18H28N4O3/c1-20-10-7-19-16(20)13-22(11-12-23)18(25)15-5-8-21(9-6-15)17(24)14-3-2-4-14/h7,10,14-15,23H,2-6,8-9,11-13H2,1H3
• InChIKey: ANRATFWOQJXDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9810093
• LogD (pH = 7.4): -0.44997686
• Log P: -0.43230754
• 摩尔折射率: 94.3404 cm^3
• 极化性: 36.304306 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6