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

• ChemBase编号: 682986
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C19H30N4O3/c1-21-11-8-20-17(21)14-23(12-13-24)19(26)16-6-9-22(10-7-16)18(25)15-4-2-3-5-15/h8,11,15-16,24H,2-7,9-10,12-14H2,1H3
• InChIKey: ZEOULCUHAGPJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-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): -0.53644097
• LogD (pH = 7.4): -0.005408195
• Log P: 0.012261119
• 摩尔折射率: 98.9414 cm^3
• 极化性: 38.138412 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: 0.53
• LOG S: -2.29
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6