3-[({1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 534780
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H19N3O2S2/c23-19(16-13-26-18(21-16)17-4-2-10-25-17)22-8-5-15(6-9-22)24-12-14-3-1-7-20-11-14/h1-4,7,10-11,13,15H,5-6,8-9,12H2
• InChIKey: FMPPTHIGVNQMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-{[(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5256371
• LogD (pH = 7.4): 2.584961
• Log P: 2.5857863
• 摩尔折射率: 112.6889 cm^3
• 极化性: 39.629894 Å^3
• 极化表面积: 55.32 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: 1.8
• LOG S: -2.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5