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

• ChemBase编号: 829696
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H24N2O2S/c1-2-5-18-10-16(14-24-18)19(22)21-9-4-7-17(12-21)23-13-15-6-3-8-20-11-15/h3,6,8,10-11,14,17H,2,4-5,7,9,12-13H2,1H3
• InChIKey: KZHRMAJBUHVXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(5-propyl-3-thienyl)carbonyl]-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): 3.4519196
• LogD (pH = 7.4): 3.5112426
• Log P: 3.512068
• 摩尔折射率: 96.9273 cm^3
• 极化性: 36.975246 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.76
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6