1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 790981
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C2CCN(Cc3oc(cc3)CC)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H34N4O2/c1-2-22-5-6-23(30-22)18-27-12-9-21(10-13-27)28-14-7-20(8-15-28)24(29)26-17-19-4-3-11-25-16-19/h3-6,11,16,20-21H,2,7-10,12-15,17-18H2,1H3,(H,26,29)
• InChIKey: MAYRPUAPSNMCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-ethyl-2-furyl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9640472
• LogD (pH = 7.4): -0.73349166
• Log P: 1.7204238
• 摩尔折射率: 119.6729 cm^3
• 极化性: 46.233 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6