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

• ChemBase编号: 492387
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c23-20(18-14-25-19-9-2-1-8-17(18)19)22-11-5-7-16(12-22)24-13-15-6-3-4-10-21-15/h3-4,6,10,14,16H,1-2,5,7-9,11-13H2
• InChIKey: NPKHMGVDDDLLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(4,5,6,7-tetrahydro-1-benzothien-3-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): 3.6350958
• LogD (pH = 7.4): 3.643132
• Log P: 3.6432354
• 摩尔折射率: 99.6441 cm^3
• 极化性: 38.007908 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: 2.91
• LOG S: -2.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4