dimethyl(2-{2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 702219
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: c1(sc(nn1)CCC)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H28N6S/c1-4-6-15-19-20-17(24-15)23-9-5-7-14(13-23)16-18-8-10-22(16)12-11-21(2)3/h8,10,14H,4-7,9,11-13H2,1-3H3
• InChIKey: ZQCICGALSLTJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2676705
• LogD (pH = 7.4): 0.89204615
• Log P: 2.4812799
• 摩尔折射率: 100.9132 cm^3
• 极化性: 37.44757 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7