N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 864047
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ccn1)C)CN(C(=O)CC1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)CC1CCN(CC1)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H30N4O2/c1-14(2)20-7-4-15(5-8-20)12-17(23)21(10-11-22)13-16-18-6-9-19(16)3/h6,9,14-15,22H,4-5,7-8,10-13H2,1-3H3
• InChIKey: SGOUGAVEEJGOBD-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]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(1-isopropylpiperidin-4-yl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-(2-hydroxyethyl)-2-(1-isopropyl-4-piperidinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8049834
• LogD (pH = 7.4): -1.8638288
• Log P: 0.07841769
• 摩尔折射率: 91.8115 cm^3
• 极化性: 35.471745 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7