1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 589153
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(NCc3cn(nc3)C)CC2)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC1CCN(CC1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N6S/c1-14-22-23-19(26-14)16-4-3-5-18(10-16)25-8-6-17(7-9-25)20-11-15-12-21-24(2)13-15/h3-5,10,12-13,17,20H,6-9,11H2,1-2H3
• InChIKey: NABHOPUZPUQENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3097827
• LogD (pH = 7.4): 0.034291357
• Log P: 1.8002621
• 摩尔折射率: 129.0325 cm^3
• 极化性: 40.4214 Å^3
• 极化表面积: 58.87 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: 1.67
• LOG S: -2.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5