2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 840954
• 分子式: C30H35N5O2S
• 平均质量: 529.6962
• 单一同位素质量: 529.25114639
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)COc1c(cc(c2cscc2)cc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ccsc1
• InChI: InChI=1S/C30H35N5O2S/c1-22-28(23(2)33(3)32-22)18-31-30(36)20-37-29-10-9-24(25-11-16-38-21-25)17-26(29)19-34-12-14-35(15-13-34)27-7-5-4-6-8-27/h4-11,16-17,21H,12-15,18-20H2,1-3H3,(H,31,36)
• InChIKey: POJYVIACNCQNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.035345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1739986
• LogD (pH = 7.4): 3.8635714
• Log P: 4.30086
• 摩尔折射率: 165.9152 cm^3
• 极化性: 59.758236 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 4.44
• LOG S: -7.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9