N,N-bis(furan-2-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 708416
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N(Cc1occc1)Cc1occc1)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccco1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c24-21(17-4-1-9-22(14-17)18-7-12-25-13-8-18)23(15-19-5-2-10-26-19)16-20-6-3-11-27-20/h2-3,5-6,10-11,17-18H,1,4,7-9,12-16H2
• InChIKey: ZZLRAMZKDIMYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(furan-2-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N,N-bis(furan-2-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N,N-bis(2-furylmethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.83679
• LogD (pH = 7.4): -0.7133248
• Log P: 1.5902227
• 摩尔折射率: 102.3141 cm^3
• 极化性: 39.57325 Å^3
• 极化表面积: 59.06 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.96
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6