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

• ChemBase编号: 428947
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-12-15(24-17(19-12)22-2)16(21)20-8-4-6-14(10-20)23-11-13-5-3-7-18-9-13/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3
• InChIKey: OFXIGAIDPCMHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5856607
• LogD (pH = 7.4): 1.6449836
• Log P: 1.645809
• 摩尔折射率: 91.1607 cm^3
• 极化性: 35.007675 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.9
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5