N-[2-(1H-imidazol-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 606562
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1cn(cc1)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCn1cncc1
• InChI: InChI=1S/C14H24N4O/c1-17-8-2-3-13(11-17)4-5-14(19)16-7-10-18-9-6-15-12-18/h6,9,12-13H,2-5,7-8,10-11H2,1H3,(H,16,19)
• InChIKey: NUSUDRGRICSZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.879088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4773388
• LogD (pH = 7.4): -1.4639388
• Log P: 0.29806435
• 摩尔折射率: 76.1285 cm^3
• 极化性: 29.404726 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: 0.06
• LOG S: -2.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6