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

• ChemBase编号: 488290
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C2CCN(Cc3oc(cc3)CC)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H37N3O2/c1-2-24-8-9-25(31-24)20-28-16-13-23(14-17-28)29-18-11-22(12-19-29)26(30)27-15-10-21-6-4-3-5-7-21/h3-9,22-23H,2,10-20H2,1H3,(H,27,30)
• InChIKey: GDSPYBZSJUZYSC-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-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-ethyl-2-furyl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3851746
• LogD (pH = 7.4): 0.7738555
• Log P: 3.2267575
• 摩尔折射率: 126.5848 cm^3
• 极化性: 48.986454 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.47
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7