1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 325872
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-9-10-24(30-20)19-27-16-12-23(13-17-27)28-15-5-8-22(18-28)25(29)26-14-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,26,29)
• InChIKey: BSHDCGMGLPAUMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.957308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8504725
• LogD (pH = 7.4): 0.15655275
• Log P: 2.8601425
• 摩尔折射率: 121.9068 cm^3
• 极化性: 47.143032 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.1
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7