1-(furan-2-ylmethyl)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 747114
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(NCC1OCCCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1CCCCO1
• InChI: InChI=1S/C17H26N2O3/c20-17(18-12-15-4-1-2-10-21-15)14-6-8-19(9-7-14)13-16-5-3-11-22-16/h3,5,11,14-15H,1-2,4,6-10,12-13H2,(H,18,20)
• InChIKey: CVPAMTRPGVBZSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.353418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4034902
• LogD (pH = 7.4): 0.3673674
• Log P: 1.327891
• 摩尔折射率: 84.9481 cm^3
• 极化性: 33.108616 Å^3

Provided by Chembridge

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.04