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

• ChemBase编号: 709393
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N2O3/c24-21(17-3-1-11-23(15-17)19-9-13-25-14-10-19)22-18-7-5-16(6-8-18)20-4-2-12-26-20/h2,4-8,12,17,19H,1,3,9-11,13-15H2,(H,22,24)
• InChIKey: SBMJDHLWBYBBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91913474
• LogD (pH = 7.4): 0.12621133
• Log P: 2.5221477
• 摩尔折射率: 102.4959 cm^3
• 极化性: 40.362656 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4