4-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 335659
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(sc(cc1)CN1CCC(Cn2cncc2)(CC1)O)c1n[nH]cc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(s1)c1n[nH]cc1)Cn1cncc1
• InChI: InChI=1S/C17H21N5OS/c23-17(12-22-10-7-18-13-22)4-8-21(9-5-17)11-14-1-2-16(24-14)15-3-6-19-20-15/h1-3,6-7,10,13,23H,4-5,8-9,11-12H2,(H,19,20)
• InChIKey: LGVRMAMETFRCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.01152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.983093
• LogD (pH = 7.4): 0.10762703
• Log P: 1.3102449
• 摩尔折射率: 95.2807 cm^3
• 极化性: 37.38648 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 0.6
• LOG S: -1.21
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5