1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 441095
• 分子式: C22H30N6S
• 平均质量: 410.5788
• 单一同位素质量: 410.22526599
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(NCc3n(cnc3)CC(C)C)CC2)ccc1
• Canonical SMILES: CC(Cn1cncc1CNC1CCN(CC1)c1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H30N6S/c1-16(2)14-28-15-23-12-21(28)13-24-19-7-9-27(10-8-19)20-6-4-5-18(11-20)22-26-25-17(3)29-22/h4-6,11-12,15-16,19,24H,7-10,13-14H2,1-3H3
• InChIKey: PGNBICAQGYGGLK-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-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-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): -0.38930383
• LogD (pH = 7.4): 1.2313803
• Log P: 2.6419125
• 摩尔折射率: 131.6023 cm^3
• 极化性: 45.95415 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.86
• LOG S: -3.63
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7