{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 411741
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(onc1C)c1cnc(N2CCC(C(c3n(ccn3)C)O)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H22N6O2/c1-12-21-18(26-22-12)14-3-4-15(20-11-14)24-8-5-13(6-9-24)16(25)17-19-7-10-23(17)2/h3-4,7,10-11,13,16,25H,5-6,8-9H2,1-2H3
• InChIKey: KPVUWTNIGZIOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4092861
• LogD (pH = 7.4): 1.8588549
• Log P: 1.8682256
• 摩尔折射率: 109.064 cm^3
• 极化性: 36.85103 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.69
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4