(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 766711
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(C(c3ncccc3)O)CC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H26N2O2/c1-17-9-10-22(27-17)20-7-3-2-6-19(20)16-25-14-11-18(12-15-25)23(26)21-8-4-5-13-24-21/h2-10,13,18,23,26H,11-12,14-16H2,1H3
• InChIKey: LDBQSBZISFAVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: {1-[2-(5-methyl-2-furyl)benzyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3477675
• LogD (pH = 7.4): 2.0839067
• Log P: 3.4005651
• 摩尔折射率: 107.4986 cm^3
• 极化性: 42.950226 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.34
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5