2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 695677
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2OS/c22-19(18-15-8-2-1-7-14(15)13-23-18)21-12-6-4-10-17(21)16-9-3-5-11-20-16/h3,5,9,11,13,17H,1-2,4,6-8,10,12H2
• InChIKey: LTBOEUWQXATIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-2-yl]pyridine
• 别名: 2-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidin-2-yl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.272706
• LogD (pH = 7.4): 4.286786
• Log P: 4.2869687
• 摩尔折射率: 93.1227 cm^3
• 极化性: 35.46808 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.29
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2