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

• ChemBase编号: 361960
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CN1CCC(C(c2n(ccn2)C)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-23-12-9-20-19(23)17(25)14-7-10-24(11-8-14)13-16-21-18(22-26-16)15-5-3-2-4-6-15/h2-6,9,12,14,17,25H,7-8,10-11,13H2,1H3
• InChIKey: JEELUNYHHZRIKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28569224
• LogD (pH = 7.4): 1.9808418
• Log P: 2.163577
• 摩尔折射率: 110.0336 cm^3
• 极化性: 38.18915 Å^3
• 极化表面积: 80.21 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: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.12
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5