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

• ChemBase编号: 499229
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H37N5O/c1-5-20-23-16(4)19(24-20)14-25-10-8-18(9-11-25)26-12-6-17(7-13-26)21(27)22-15(2)3/h15,17-18H,5-14H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: KQBOPEZCAGYFQW-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9890416
• LogD (pH = 7.4): -1.6646619
• Log P: 0.96117765
• 摩尔折射率: 110.8114 cm^3
• 极化性: 42.93853 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.71
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4