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

• ChemBase编号: 479498
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ncccc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H19N3O2S/c1-12-15(22-11-18-12)16(20)19-8-5-14(6-9-19)21-10-13-4-2-3-7-17-13/h2-4,7,11,14H,5-6,8-10H2,1H3
• InChIKey: HTHJCWXURRYBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(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): 0.7351453
• LogD (pH = 7.4): 0.7431956
• Log P: 0.7432993
• 摩尔折射率: 84.9228 cm^3
• 极化性: 32.451466 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4