2-(1-ethylpiperidin-4-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 755280
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)C)C(NC(=O)CC1CCN(CC1)CC)C(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-9-6-14(7-10-21)12-15(22)19-16(13(2)3)17-18-8-11-20(17)4/h8,11,13-14,16H,5-7,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: IXZVBMHKZCDKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.468193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1467273
• LogD (pH = 7.4): -0.08450828
• Log P: 1.5845281
• 摩尔折射率: 89.6932 cm^3
• 极化性: 34.846245 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6