4-(piperidin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 711961
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C19H31N3O2/c1-2-6-16-7-8-17(24-16)15-21-13-9-19(10-14-21,18(20)23)22-11-4-3-5-12-22/h7-8H,2-6,9-15H2,1H3,(H2,20,23)
• InChIKey: LPRAGIUCFVBHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-[(5-propylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1'-[(5-propyl-2-furyl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.695658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1158624
• LogD (pH = 7.4): 0.36894578
• Log P: 1.9179018
• 摩尔折射率: 96.806 cm^3
• 极化性: 37.539146 Å^3
• 极化表面积: 62.71 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: 1
• Log P: 2.8
• LOG S: -4.02
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6