1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 404196
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCCn2ncnc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H26N4O2/c1-16-6-8-18(9-7-16)25-13-17-4-2-10-22(12-17)19(24)5-3-11-23-15-20-14-21-23/h6-9,14-15,17H,2-5,10-13H2,1H3
• InChIKey: YFBPKFISPQKGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-[(4-methylphenoxy)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0261977
• LogD (pH = 7.4): 2.02644
• Log P: 2.026443
• 摩尔折射率: 109.0347 cm^3
• 极化性: 37.18807 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7