1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 379786
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)NCCc2ccc(cc2)O)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H24N2O3/c22-17-7-5-15(6-8-17)9-10-20-19(23)16-3-1-11-21(13-16)14-18-4-2-12-24-18/h2,4-8,12,16,22H,1,3,9-11,13-14H2,(H,20,23)
• InChIKey: BERQFLRYGJENAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.554028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6134875
• LogD (pH = 7.4): 1.1175498
• Log P: 2.0731606
• 摩尔折射率: 93.2869 cm^3
• 极化性: 35.96674 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.11
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6