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

• ChemBase编号: 368212
• 分子式: C34H43N5O2S
• 平均质量: 585.80252
• 单一同位素质量: 585.31374664
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)COc1c(cc(c2sccc2)cc1)CN1CCN(c2c(c(ccc2)C)C)CC1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C34H43N5O2S/c1-23-10-8-11-30(24(23)2)39-17-15-38(16-18-39)21-29-20-28(32-12-9-19-42-32)13-14-31(29)41-22-33(40)36(6)26(4)34-25(3)35-37(7)27(34)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3
• InChIKey: GFPAKUSUQRRQRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544231
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9693596
• LogD (pH = 7.4): 5.6094704
• Log P: 5.9646597
• 摩尔折射率: 185.0972 cm^3
• 极化性: 66.9833 Å^3
• 极化表面积: 53.84 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: 5.91
• LOG S: -7.84
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9