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

• ChemBase编号: 563632
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: s1c(ccc1CN1CCC(Cn2cncc2)(CC1)O)C1OCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(s1)C1CCCO1)Cn1cncc1
• InChI: InChI=1S/C18H25N3O2S/c22-18(13-21-10-7-19-14-21)5-8-20(9-6-18)12-15-3-4-17(24-15)16-2-1-11-23-16/h3-4,7,10,14,16,22H,1-2,5-6,8-9,11-13H2
• InChIKey: AADXLYNYNVTUOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6027303
• LogD (pH = 7.4): 0.50563586
• Log P: 1.4500599
• 摩尔折射率: 95.6074 cm^3
• 极化性: 36.955 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 0.41
• LOG S: -1.08
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5