3-({[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 418479
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N2O2S/c23-20(19-12-16-5-1-2-6-18(16)25-19)22-10-7-17(8-11-22)24-14-15-4-3-9-21-13-15/h1-6,9,13,17,19H,7-8,10-12,14H2
• InChIKey: NNVDDMUCIVXADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 18.441668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0682044
• LogD (pH = 7.4): 2.1275282
• Log P: 2.1283534
• 摩尔折射率: 100.6508 cm^3
• 极化性: 39.07895 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: 2.62
• LOG S: -2.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4