1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 586199
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)oc(cc1)Cn1cncc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O3/c1-15-2-5-18(22-12-15)20(26)6-9-24(10-7-20)19(25)17-4-3-16(27-17)13-23-11-8-21-14-23/h2-5,8,11-12,14,26H,6-7,9-10,13H2,1H3
• InChIKey: XFWZWUSLQXOKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08430007
• LogD (pH = 7.4): 0.6657415
• Log P: 0.7290659
• 摩尔折射率: 100.4011 cm^3
• 极化性: 37.788963 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.15
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4