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

• ChemBase编号: 429305
• 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)C)CN1CCC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)22-11-8-19-16(22)13-21-9-6-15(7-10-21)12-20-17(23)18(3,4)5/h8,11,14-15H,6-7,9-10,12-13H2,1-5H3,(H,20,23)
• InChIKey: WHGSNCLISOGUCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4194971
• LogD (pH = 7.4): 1.8878772
• Log P: 2.1565597
• 摩尔折射率: 94.2926 cm^3
• 极化性: 36.688335 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: 1.72
• LOG S: -3.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6