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

• ChemBase编号: 769566
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(sc(nn1)CCC)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H24N6S/c1-2-4-17-22-23-19(26-17)24-10-6-16(7-11-24)18-21-9-12-25(18)14-15-5-3-8-20-13-15/h3,5,8-9,12-13,16H,2,4,6-7,10-11,14H2,1H3
• InChIKey: QNLZOBRDMSHFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-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): 1.6994795
• LogD (pH = 7.4): 2.682739
• Log P: 2.8135285
• 摩尔折射率: 105.5038 cm^3
• 极化性: 39.091766 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: 1.39
• LOG S: -1.77
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6