1-(oxan-4-ylmethyl)-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 858464
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(n(ccn1)CC1CCOCC1)c1scc(c1)CN1CCCC1
• Canonical SMILES: O1CCC(CC1)Cn1ccnc1c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H25N3OS/c1-2-7-20(6-1)12-16-11-17(23-14-16)18-19-5-8-21(18)13-15-3-9-22-10-4-15/h5,8,11,14-15H,1-4,6-7,9-10,12-13H2
• InChIKey: IKPPUCOUABLBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazole
• IUPAC传统名: 1-(oxan-4-ylmethyl)-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole
• 别名: 2-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.639214
• LogD (pH = 7.4): 1.1756254
• Log P: 2.6493511
• 摩尔折射率: 105.2782 cm^3
• 极化性: 37.008373 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5