2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 372760
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCCCC1)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-20(26-27-13-16-32-26)28(2)18-23-17-22(21-9-5-3-6-10-21)11-12-24(23)31-19-25(30)29-14-7-4-8-15-29/h3,5-6,9-13,16-17,20H,4,7-8,14-15,18-19H2,1-2H3
• InChIKey: IXYZQFCWJBHZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-N-({4-[2-oxo-2-(1-piperidinyl)ethoxy]-3-biphenylyl}methyl)-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3326783
• LogD (pH = 7.4): 4.3434486
• Log P: 4.3981524
• 摩尔折射率: 129.6842 cm^3
• 极化性: 51.589474 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.91
• LOG S: -4.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8