1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 633218
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c22-19(7-1-5-18-6-3-13-24-18)21-11-8-17(9-12-21)23-15-16-4-2-10-20-14-16/h2-4,6,10,13-14,17H,1,5,7-9,11-12,15H2
• InChIKey: HZEXGMRBBYUKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4612598
• LogD (pH = 7.4): 2.5205836
• Log P: 2.521409
• 摩尔折射率: 96.1583 cm^3
• 极化性: 37.257732 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7