2-({[1-(thiophen-3-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 517863
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: N1(Cc2cscc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C16H20N2OS/c1-2-7-17-15(4-1)12-19-16-5-3-8-18(11-16)10-14-6-9-20-13-14/h1-2,4,6-7,9,13,16H,3,5,8,10-12H2
• InChIKey: WRLVAMLIZDWVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(thiophen-3-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(thiophen-3-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(3-thienylmethyl)-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): 0.013150913
• LogD (pH = 7.4): 1.7910619
• Log P: 2.7019463
• 摩尔折射率: 81.8947 cm^3
• 极化性: 32.04528 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -0.83
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5