1-{5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 598891
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H20N2O3S/c1-13(21)16-4-5-17(24-16)18(22)20-9-6-15(7-10-20)23-12-14-3-2-8-19-11-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3
• InChIKey: ZTWMHNOISSGQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2820442
• LogD (pH = 7.4): 1.341368
• Log P: 1.3421934
• 摩尔折射率: 92.9378 cm^3
• 极化性: 35.318012 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.37
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5