3-[({1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 595875
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-20(19-4-3-18(27-19)13-23-11-8-22-15-23)24-9-5-17(6-10-24)26-14-16-2-1-7-21-12-16/h1-4,7-8,11-12,15,17H,5-6,9-10,13-14H2
• InChIKey: NAMYLXYYHTURAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.037173036
• LogD (pH = 7.4): 0.4867356
• Log P: 0.54915196
• 摩尔折射率: 100.5935 cm^3
• 极化性: 37.93388 Å^3
• 极化表面积: 73.39 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: 0.39
• LOG S: -0.91
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6