(5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 562279
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N3O2/c1-13-4-2-6-17-18(13)21-19(20-17)14-5-3-9-22(10-14)11-15-7-8-16(12-23)24-15/h2,4,6-8,14,23H,3,5,9-12H2,1H3,(H,20,21)
• InChIKey: WMTIYFVTIUUDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 12.715385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8740616
• LogD (pH = 7.4): 1.1845388
• Log P: 2.4758945
• 摩尔折射率: 93.7196 cm^3
• 极化性: 37.092533 Å^3
• 极化表面积: 65.29 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.75
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4