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

• ChemBase编号: 418458
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(sc(nn1)C(C)C)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: CC(c1nnc(s1)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C19H24N6S/c1-14(2)18-22-23-19(26-18)25-10-5-6-15(12-25)17-21-9-11-24(17)13-16-7-3-4-8-20-16/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3
• InChIKey: UKONRRKNXBOSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-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): 2.135286
• LogD (pH = 7.4): 3.0460615
• Log P: 3.1493256
• 摩尔折射率: 104.8011 cm^3
• 极化性: 39.092392 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.26
• LOG S: -1.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5