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

• ChemBase编号: 727572
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-15(24-17(18-2)20-12)16(22)21-8-4-6-14(10-21)23-11-13-5-3-7-19-9-13/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,18,20)
• InChIKey: HLOZXCBZQBDGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2159213
• LogD (pH = 7.4): 1.2754307
• Log P: 1.2762585
• 摩尔折射率: 94.8913 cm^3
• 极化性: 35.43156 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -0.08
• LOG S: -1.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5