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

• ChemBase编号: 710642
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(sc2)C(=O)C)CC1)O
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H23N3O2S/c1-12(21)15-9-13(11-23-15)10-20-6-3-14(4-7-20)16(22)17-18-5-8-19(17)2/h5,8-9,11,14,16,22H,3-4,6-7,10H2,1-2H3
• InChIKey: KEAGHGFWISARDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55522156
• LogD (pH = 7.4): 1.1074839
• Log P: 1.2786337
• 摩尔折射率: 91.9721 cm^3
• 极化性: 35.216934 Å^3
• 极化表面积: 58.36 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: 0.56
• LOG S: -1.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5