3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 700518
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(cocc1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C18H28N2O3/c21-18(19-12-17-2-1-10-23-17)4-3-15-5-8-20(9-6-15)13-16-7-11-22-14-16/h7,11,14-15,17H,1-6,8-10,12-13H2,(H,19,21)
• InChIKey: FICXJLFPVOQBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(3-furylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.585199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.436753
• LogD (pH = 7.4): 0.26520625
• Log P: 1.5964913
• 摩尔折射率: 89.6457 cm^3
• 极化性: 34.946133 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 1.94
• LOG S: -2.13
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7