N-[4-(furan-2-ylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 817478
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c26-21(25-10-1-3-17(14-25)13-24-11-9-22-16-24)23-18-5-7-19(8-6-18)28-15-20-4-2-12-27-20/h2,4-9,11-12,16-17H,1,3,10,13-15H2,(H,23,26)
• InChIKey: TVJBZWNPAMWZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-ylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(furan-2-ylmethoxy)phenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-[4-(2-furylmethoxy)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.013034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.836468
• LogD (pH = 7.4): 2.3006792
• Log P: 2.3690572
• 摩尔折射率: 106.9495 cm^3
• 极化性: 40.21421 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6