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

• ChemBase编号: 705585
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H30N4O/c1-17(2,3)16(22)19-8-7-14-6-5-10-21(12-14)13-15-18-9-11-20(15)4/h9,11,14H,5-8,10,12-13H2,1-4H3,(H,19,22)
• InChIKey: NPVBWBQAXZTISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17499833
• LogD (pH = 7.4): 1.4030591
• Log P: 1.8277453
• 摩尔折射率: 89.7262 cm^3
• 极化性: 34.846542 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: 1.2
• LOG S: -2.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6