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

• ChemBase编号: 475338
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O2S/c1-13(2)16-12-24-17(20-16)18(22)21-8-5-15(6-9-21)23-11-14-4-3-7-19-10-14/h3-4,7,10,12-13,15H,5-6,8-9,11H2,1-2H3
• InChIKey: YWOISXCHTIKEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-({[1-(4-isopropyl-1,3-thiazole-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]piperidin-4-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): 2.0903056
• LogD (pH = 7.4): 2.1496296
• Log P: 2.150455
• 摩尔折射率: 94.3395 cm^3
• 极化性: 36.122562 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: 2.0
• LOG S: -2.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5