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

• ChemBase编号: 322656
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(scc(c1)CN1C(CCn2cncc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C17H23N3OS/c1-14(21)17-10-15(12-22-17)11-20-7-3-2-4-16(20)5-8-19-9-6-18-13-19/h6,9-10,12-13,16H,2-5,7-8,11H2,1H3
• InChIKey: HFWPSHDPZQYLDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35217083
• LogD (pH = 7.4): 1.5777248
• Log P: 2.2621913
• 摩尔折射率: 90.5115 cm^3
• 极化性: 34.585842 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6