2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide

• ChemBase编号: 631448
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H28N4O/c1-12-17-9-14(19-12)11-20-7-5-6-13(10-20)8-18-15(21)16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,17,19)(H,18,21)
• InChIKey: XLAAXUZYETYKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.441171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6837074
• LogD (pH = 7.4): 0.8720115
• Log P: 1.3324275
• 摩尔折射率: 84.7212 cm^3
• 极化性: 33.007484 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.52
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5