3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 780884
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C18H32N4O2/c1-4-17-20-14(2)16(21-17)13-22-10-7-15(8-11-22)5-6-18(23)19-9-12-24-3/h15H,4-13H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: AQFHZNBWOSTZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.442983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.535634
• LogD (pH = 7.4): -0.37612024
• Log P: 0.74718314
• 摩尔折射率: 96.4125 cm^3
• 极化性: 37.310104 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7