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

• ChemBase编号: 470264
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H19N3O2S/c1-12-18-9-15(22-12)16(20)19-7-3-5-14(10-19)21-11-13-4-2-6-17-8-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3
• InChIKey: MTEPCKJNHCDOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.52
• 极化表面积: 55.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0506546
• LogD (pH = 7.4): 1.110098
• Log P: 1.1109248
• 摩尔折射率: 85.0734 cm^3
• 极化性: 32.452854 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4