3-(hydroxymethyl)-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 465698
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-21-16-6-3-2-5-15(16)20-18(21)17-8-7-14(25-17)11-22-10-4-9-19(24,12-22)13-23/h2-3,5-8,23-24H,4,9-13H2,1H3
• InChIKey: KKWZWUAXNGUSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2113681
• LogD (pH = 7.4): 0.56913567
• Log P: 1.438724
• 摩尔折射率: 105.4633 cm^3
• 极化性: 38.47804 Å^3
• 极化表面积: 74.66 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: 2
• Log P: 1.17
• LOG S: -1.68
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4