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

• ChemBase编号: 377940
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c([nH]cc1C)C(NC(=O)CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-5-15(17-18-11-13(4)19-17)20-16(22)10-14-6-8-21(9-7-14)12(2)3/h11-12,14-15H,5-10H2,1-4H3,(H,18,19)(H,20,22)
• InChIKey: PGHMEHQHMRFWIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3712904
• LogD (pH = 7.4): -0.39715222
• Log P: 1.5438244
• 摩尔折射率: 89.3352 cm^3
• 极化性: 34.85118 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.59
• LOG S: -2.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6