2-(1H-pyrazol-1-yl)-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 430143
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)OCc1ccccn1)n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-2-17(22-11-5-10-20-22)18(23)21-12-7-16(8-13-21)24-14-15-6-3-4-9-19-15/h3-6,9-11,16-17H,2,7-8,12-14H2,1H3
• InChIKey: DULLHDCNHSQCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1519996
• LogD (pH = 7.4): 1.1601392
• Log P: 1.160244
• 摩尔折射率: 102.0885 cm^3
• 极化性: 35.419807 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6