3-({[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 392754
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H24N2O2S/c23-20(19-11-16-6-1-2-8-18(16)25-19)22-10-4-7-17(13-22)24-14-15-5-3-9-21-12-15/h3,5,9,11-12,17H,1-2,4,6-8,10,13-14H2
• InChIKey: YXBHUMWZLJCHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-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): 3.6340547
• LogD (pH = 7.4): 3.6933775
• Log P: 3.694203
• 摩尔折射率: 99.9504 cm^3
• 极化性: 38.012615 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4