3-methyl-N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]but-2-enamide

• ChemBase编号: 759337
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1nccn1C(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)10-18(23)20-11-16-6-5-8-21(12-16)13-17-19-7-9-22(17)15(3)4/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,20,23)
• InChIKey: UXKHEEOXMQXBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]but-2-enamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 16.042166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053364873
• LogD (pH = 7.4): 1.5190631
• Log P: 1.7848692
• 摩尔折射率: 95.0946 cm^3
• 极化性: 36.448 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: 1.89
• LOG S: -3.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6