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

• ChemBase编号: 727457
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(C(=O)C2CC2)CC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H26N4O3/c1-19-9-6-18-15(19)12-21(10-11-22)17(24)14-4-7-20(8-5-14)16(23)13-2-3-13/h6,9,13-14,22H,2-5,7-8,10-12H2,1H3
• InChIKey: RGNZGDYAKKTDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-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): -1.4255778
• LogD (pH = 7.4): -0.8945455
• Log P: -0.87687624
• 摩尔折射率: 89.7394 cm^3
• 极化性: 34.47135 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: -0.6
• LOG S: -2.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6