{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 564635
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(n(ccn1)CC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H23N3OS/c1-2-19-10-7-17-15(19)12-18-8-5-13(6-9-18)16(20)14-4-3-11-21-14/h3-4,7,10-11,13,16,20H,2,5-6,8-9,12H2,1H3
• InChIKey: FLJCDHDCSOJXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.654784
• LogD (pH = 7.4): 1.8176394
• Log P: 1.9256049
• 摩尔折射率: 86.2428 cm^3
• 极化性: 33.29444 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.37
• LOG S: -1.59
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5