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

• ChemBase编号: 674327
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: C(=O)(C1CN(Cc2cscc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccsc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H22N2O2S/c24-21(18-3-1-10-23(14-18)13-16-9-12-26-15-16)22-19-7-5-17(6-8-19)20-4-2-11-25-20/h2,4-9,11-12,15,18H,1,3,10,13-14H2,(H,22,24)
• InChIKey: UCHPXRXBGADQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0179489
• LogD (pH = 7.4): 2.713286
• Log P: 4.0658765
• 摩尔折射率: 105.7388 cm^3
• 极化性: 41.274227 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.94
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5