3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 773044
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H17ClN2O2S/c17-15-6-5-14(22-15)16(20)19-8-2-4-13(10-19)21-11-12-3-1-7-18-9-12/h1,3,5-7,9,13H,2,4,8,10-11H2
• InChIKey: LIUWNUYSHJMEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8194017
• LogD (pH = 7.4): 2.8787246
• Log P: 2.87955
• 摩尔折射率: 86.4948 cm^3
• 极化性: 33.512665 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.29
• 极化表面积: 42.43 Å^2