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

• ChemBase编号: 780275
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H37N5O2/c1-4-20-23-16(2)19(24-20)15-25-11-7-18(8-12-25)26-10-5-6-17(14-26)21(27)22-9-13-28-3/h17-18H,4-15H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: UKVUZHIEKQLOCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.678674
• LogD (pH = 7.4): -2.5643668
• Log P: 0.2967266
• 摩尔折射率: 112.5335 cm^3
• 极化性: 43.632195 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.51
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8