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

• ChemBase编号: 840899
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C20H35N5O2/c1-3-24-13-8-21-19(24)16-23-11-6-18(7-12-23)25-10-4-5-17(15-25)20(26)22-9-14-27-2/h8,13,17-18H,3-7,9-12,14-16H2,1-2H3,(H,22,26)
• InChIKey: BRZFTWUIXRXEIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.879884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9606051
• LogD (pH = 7.4): -2.6073759
• Log P: 0.07540521
• 摩尔折射率: 107.9692 cm^3
• 极化性: 41.865093 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8