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

• ChemBase编号: 824242
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(c(nc1)C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C20H35N5O2/c1-16-22-13-19(23(16)2)15-24-10-6-18(7-11-24)25-9-4-5-17(14-25)20(26)21-8-12-27-3/h13,17-18H,4-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: PQRQQTPGGVOEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.925195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0283003
• LogD (pH = 7.4): -3.1582
• Log P: -0.31150335
• 摩尔折射率: 108.2118 cm^3
• 极化性: 41.787586 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.77
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7