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

• ChemBase编号: 834687
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: s1c(nnc1C(C)C)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CC(c1nnc(s1)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C19H24N6S/c1-14(2)18-22-23-19(26-18)24-10-6-15(7-11-24)17-21-9-12-25(17)13-16-5-3-4-8-20-16/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3
• InChIKey: MLGPUJYTVQPDNB-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-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(5-isopropyl-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): 1.9504541
• LogD (pH = 7.4): 2.8665433
• Log P: 2.9934182
• 摩尔折射率: 104.9551 cm^3
• 极化性: 39.092766 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: 1.21
• LOG S: -1.62
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5