2-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 633146
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(sc(nn1)CCC)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H24N6S/c1-2-6-17-22-23-19(26-17)25-11-5-7-15(13-25)18-21-10-12-24(18)14-16-8-3-4-9-20-16/h3-4,8-10,12,15H,2,5-7,11,13-14H2,1H3
• InChIKey: WRNDYRQSUQEJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0368657
• LogD (pH = 7.4): 2.9476438
• Log P: 3.050908
• 摩尔折射率: 104.8276 cm^3
• 极化性: 39.092255 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.82
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6