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

• ChemBase编号: 669069
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N3O2S/c1-2-6-17-20-16(13-24-17)18(22)21-10-5-8-15(11-21)23-12-14-7-3-4-9-19-14/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3
• InChIKey: RQJZVSGXXWOJAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5827706
• LogD (pH = 7.4): 2.5908086
• Log P: 2.590912
• 摩尔折射率: 93.623 cm^3
• 极化性: 36.118874 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6