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

• ChemBase编号: 831958
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCCc2sccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c22-19(9-1-7-18-8-4-12-24-18)21-11-3-6-17(14-21)23-15-16-5-2-10-20-13-16/h2,4-5,8,10,12-13,17H,1,3,6-7,9,11,14-15H2
• InChIKey: WALBHWLMPWUYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 3-[({1-[4-(2-thienyl)butanoyl]-3-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): 2.9186635
• LogD (pH = 7.4): 2.9779866
• Log P: 2.978812
• 摩尔折射率: 95.9375 cm^3
• 极化性: 37.25773 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: 2.7
• LOG S: -2.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7