(5-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 780035
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(C2CCN(CC2)CC2OCCC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H25N3O3/c22-13-16-3-4-17(24-16)18-19-7-10-21(18)14-5-8-20(9-6-14)12-15-2-1-11-23-15/h3-4,7,10,14-15,22H,1-2,5-6,8-9,11-13H2
• InChIKey: HYZHAGDNKBTEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.573842
• LogD (pH = 7.4): -1.026344
• Log P: 0.76151526
• 摩尔折射率: 101.8012 cm^3
• 极化性: 35.843754 Å^3
• 极化表面积: 63.66 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: -0.29
• LOG S: -0.36
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 5