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

• ChemBase编号: 673750
• 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)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H25N3O2S/c1-13(2)18-21-14(3)17(25-18)19(23)22-9-6-16(7-10-22)24-12-15-5-4-8-20-11-15/h4-5,8,11,13,16H,6-7,9-10,12H2,1-3H3
• InChIKey: PPFWAHVJCWXBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-({[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(2-isopropyl-4-methyl-1,3-thiazol-5-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): 1.96821
• LogD (pH = 7.4): 2.0275881
• Log P: 2.0284142
• 摩尔折射率: 99.0871 cm^3
• 极化性: 37.876446 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: 1.4
• LOG S: -1.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5