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

• ChemBase编号: 562371
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c25-20(19-7-6-18(27-19)12-23-11-9-21-15-23)24-10-3-5-17(13-24)26-14-16-4-1-2-8-22-16/h1-2,4,6-9,11,15,17H,3,5,10,12-14H2
• InChIKey: SPEOVHLYFLMIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-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): 0.5537115
• LogD (pH = 7.4): 1.0263323
• Log P: 1.0880268
• 摩尔折射率: 99.8505 cm^3
• 极化性: 37.934963 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: 0.32
• LOG S: -2.15
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6