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

• ChemBase编号: 537190
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)19-7-4-14(5-8-19)16(22)20(10-11-21)12-15-17-6-9-18(15)3/h6,9,13-14,21H,4-5,7-8,10-12H2,1-3H3
• InChIKey: BVUGEXIBDRQFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-isopropyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-isopropyl-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): -3.9941807
• LogD (pH = 7.4): -2.0542376
• Log P: -0.11018379
• 摩尔折射率: 87.2364 cm^3
• 极化性: 33.633053 Å^3
• 极化表面积: 61.6 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: 0.51
• LOG S: -1.89
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6