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

• ChemBase编号: 491188
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CCCn2ncnc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCCn1cncn1
• InChI: InChI=1S/C17H23N5O2/c23-17(6-3-9-22-14-19-13-20-22)21-8-2-5-16(11-21)24-12-15-4-1-7-18-10-15/h1,4,7,10,13-14,16H,2-3,5-6,8-9,11-12H2
• InChIKey: AXILENGUDBANNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-[({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22364913
• LogD (pH = 7.4): 0.28321427
• Log P: 0.28404272
• 摩尔折射率: 102.0005 cm^3
• 极化性: 34.55406 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.48
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7