2-[({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 786459
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H25N3O2S/c1-13(2)18-21-14(3)17(25-18)19(23)22-10-6-8-16(11-22)24-12-15-7-4-5-9-20-15/h4-5,7,9,13,16H,6,8,10-12H2,1-3H3
• InChIKey: OCYQOCLPBOVILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-({[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-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): 2.5590947
• LogD (pH = 7.4): 2.567185
• Log P: 2.567289
• 摩尔折射率: 98.3441 cm^3
• 极化性: 37.87755 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: 1.33
• LOG S: -1.66
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5