2-ethoxy-1-(4-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 398760
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C2CCN(C(=O)COCC)CC2)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H34N4O3/c1-4-28-15-19(26)23-10-7-18(8-11-23)21(27)24-12-5-17(6-13-24)20-22-9-14-25(20)16(2)3/h9,14,16-18H,4-8,10-13,15H2,1-3H3
• InChIKey: CBHFAGMTXZRNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(4-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-4-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.824114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08430624
• LogD (pH = 7.4): 0.55556095
• Log P: 0.5846263
• 摩尔折射率: 108.7146 cm^3
• 极化性: 41.881123 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.12
• LOG S: -3.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6