1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 843569
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(cnn1)C)CC1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N4O2/c1-23-14-21-22-19(23)11-15-6-8-24(9-7-15)12-16-10-17-4-3-5-18(25-2)20(17)26-13-16/h3-5,10,14-15H,6-9,11-13H2,1-2H3
• InChIKey: USKPWGXVDLQFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2935573
• LogD (pH = 7.4): 0.4793699
• Log P: 1.4165057
• 摩尔折射率: 104.5208 cm^3
• 极化性: 39.051853 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.38
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5