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

• ChemBase编号: 594151
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(ccn1)C)C(NC(=O)CC1CCN(CC1)C(C)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-6-16(18-19-9-12-21(18)4)20-17(23)13-15-7-10-22(11-8-15)14(2)3/h9,12,14-16H,5-8,10-11,13H2,1-4H3,(H,20,23)
• InChIKey: MBEDRIDIOLTPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.576379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7640158
• LogD (pH = 7.4): 0.14104332
• Log P: 2.080699
• 摩尔折射率: 94.2414 cm^3
• 极化性: 36.688507 Å^3
• 极化表面积: 50.16 Å^2