phenyl({1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol

• ChemBase编号: 468452
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nnn(c1)C1CCN(Cc2nccs2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1nccs1)c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c24-18(14-4-2-1-3-5-14)16-12-23(21-20-16)15-6-9-22(10-7-15)13-17-19-8-11-25-17/h1-5,8,11-12,15,18,24H,6-7,9-10,13H2
• InChIKey: AOXRYMUNWFUAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl({1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol
• IUPAC传统名: phenyl({1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl})methanol
• 别名: phenyl{1-[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.8269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23579393
• LogD (pH = 7.4): 1.6058339
• Log P: 1.7540201
• 摩尔折射率: 108.5691 cm^3
• 极化性: 37.450363 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.07
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5