2-(pyridin-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 407793
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2OS/c21-18(13-15-5-3-10-19-14-15)20-11-2-1-6-16(20)8-9-17-7-4-12-22-17/h3-5,7,10,12,14,16H,1-2,6,8-9,11,13H2
• InChIKey: SCSQTNWHITXXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.233415
• LogD (pH = 7.4): 3.3133018
• Log P: 3.3144488
• 摩尔折射率: 89.649 cm^3
• 极化性: 34.7222 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.88
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5