1-(furan-2-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 787050
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(NC(Cc1cscc1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)Cc1ccco1)Cc1ccsc1
• InChI: InChI=1S/C18H24N2O2S/c1-14(11-15-6-10-23-13-15)19-18(21)16-4-7-20(8-5-16)12-17-3-2-9-22-17/h2-3,6,9-10,13-14,16H,4-5,7-8,11-12H2,1H3,(H,19,21)
• InChIKey: RSOMOINWWGLGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.276691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.05649649
• LogD (pH = 7.4): 1.7143611
• Log P: 2.6748846
• 摩尔折射率: 92.9846 cm^3
• 极化性: 35.857616 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6