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

• ChemBase编号: 825021
• 分子式: C31H40N4O2S
• 平均质量: 532.7399
• 单一同位素质量: 532.28719754
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCN(CC1)C1CCCCC1)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C31H40N4O2S/c1-24(31-32-15-20-38-31)33(2)22-27-21-26(25-9-5-3-6-10-25)13-14-29(27)37-23-30(36)35-18-16-34(17-19-35)28-11-7-4-8-12-28/h3,5-6,9-10,13-15,20-21,24,28H,4,7-8,11-12,16-19,22-23H2,1-2H3
• InChIKey: VQDNAGMATKKGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethanone
• 别名: ({4-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethoxy]-3-biphenylyl}methyl)methyl[1-(1,3-thiazol-2-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 16.562574
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5755017
• LogD (pH = 7.4): 4.3579016
• Log P: 5.194176
• 摩尔折射率: 154.6065 cm^3
• 极化性: 61.602562 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.5
• LOG S: -4.27
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9