1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 589235
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: N1(C(=O)Cc2cscc2)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C23H28N4O2S/c1-26(16-22-24-8-9-25-22)15-18-3-2-4-21(13-18)29-20-5-10-27(11-6-20)23(28)14-19-7-12-30-17-19/h2-4,7-9,12-13,17,20H,5-6,10-11,14-16H2,1H3,(H,24,25)
• InChIKey: MPHPHPWTOWWVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1H-imidazol-2-ylmethyl)methyl(3-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2010554
• LogD (pH = 7.4): 2.2225108
• Log P: 2.3046231
• 摩尔折射率: 119.5083 cm^3
• 极化性: 46.07241 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8