2-[({1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 661052
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: O1c2c(C=C(CN3CC(OCc4ncccc4)CCC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H26N2O3/c1-25-21-9-4-6-18-12-17(15-27-22(18)21)13-24-11-5-8-20(14-24)26-16-19-7-2-3-10-23-19/h2-4,6-7,9-10,12,20H,5,8,11,13-16H2,1H3
• InChIKey: GSKRCTAVUXURTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37530056
• LogD (pH = 7.4): 2.1197517
• Log P: 2.6972444
• 摩尔折射率: 105.8293 cm^3
• 极化性: 41.22629 Å^3
• 极化表面积: 43.82 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: 3.33
• LOG S: -2.41
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6