methyl 6-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 763416
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C1CN(Cc2nc(C(=O)OC)ccc2)CCC1)N1CCCC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)16-8-4-7-15(19-16)13-20-9-5-6-14(12-20)17(22)21-10-2-3-11-21/h4,7-8,14H,2-3,5-6,9-13H2,1H3
• InChIKey: LIPJKENDJBJLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5287247
• LogD (pH = 7.4): 1.0011631
• Log P: 1.2429944
• 摩尔折射率: 90.9594 cm^3
• 极化性: 35.401 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5