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

• ChemBase编号: 827545
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CCN(Cc3oc(cc3)C)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-7-8-24(30-20)19-27-15-12-23(13-16-27)28-17-10-22(11-18-28)25(29)26-14-9-21-5-3-2-4-6-21/h2-8,22-23H,9-19H2,1H3,(H,26,29)
• InChIKey: MPOHGQGGTFVVES-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-4-carboxamide
• IUPAC传统名: 1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-methyl-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): -1.9671571
• LogD (pH = 7.4): 0.23650984
• Log P: 2.704235
• 摩尔折射率: 122.0608 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: 2.51
• LOG S: -4.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7