methyl 6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyrazine-2-carboxylate

• ChemBase编号: 718706
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(C(=O)OC)cncc1N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COC(=O)c1cncc(n1)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H25N3O4/c1-14(2)28-17-8-4-6-15(10-17)20(25)16-7-5-9-24(13-16)19-12-22-11-18(23-19)21(26)27-3/h4,6,8,10-12,14,16H,5,7,9,13H2,1-3H3
• InChIKey: UDSVBUZVKOVIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[3-(3-isopropoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[3-(3-isopropoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.117653
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0286982
• LogD (pH = 7.4): 3.0286984
• Log P: 3.0286984
• 摩尔折射率: 105.8152 cm^3
• 极化性: 40.29269 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.76
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 7