N,4-dimethyl-5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 466366
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-13-15(24-17(18-2)19-13)16(22)21-7-4-3-5-14(21)6-8-20-9-11-23-12-10-20/h14H,3-12H2,1-2H3,(H,18,19)
• InChIKey: GGPRYQPJSKOJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4375361
• LogD (pH = 7.4): 0.9603948
• Log P: 1.1211058
• 摩尔折射率: 97.9521 cm^3
• 极化性: 36.743 Å^3
• 极化表面积: 57.7 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: -0.04
• LOG S: -3.05
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5