N-ethyl-4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 674578
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-20-18-21-13(2)16(25-18)17(23)22-9-6-15(7-10-22)24-12-14-5-4-8-19-11-14/h4-5,8,11,15H,3,6-7,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: OWIASWSFDREJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1153319
• LogD (pH = 7.4): 1.1748358
• Log P: 1.1756635
• 摩尔折射率: 99.8607 cm^3
• 极化性: 37.265312 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6