1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

• ChemBase编号: 743689
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(C(=O)NCCCc2c(O)cccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1ccccc1O
• InChI: InChI=1S/C20H26N2O3/c23-19-10-2-1-6-16(19)7-3-11-21-20(24)17-8-4-12-22(14-17)15-18-9-5-13-25-18/h1-2,5-6,9-10,13,17,23H,3-4,7-8,11-12,14-15H2,(H,21,24)
• InChIKey: LWDAJLMLNDTFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.436126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16839439
• LogD (pH = 7.4): 1.5616406
• Log P: 2.4827297
• 摩尔折射率: 97.8879 cm^3
• 极化性: 37.807907 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.78
• LOG S: -3.49
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7