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

• ChemBase编号: 643267
• 分子式: C32H41N3O3S
• 平均质量: 547.75124
• 单一同位素质量: 547.28686319
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C32H41N3O3S/c1-23-7-5-8-28(24(23)2)35-15-13-34(14-16-35)21-26-19-25(30-9-6-18-39-30)10-11-29(26)37-22-31(36)33-27-12-17-38-32(3,4)20-27/h5-11,18-19,27H,12-17,20-22H2,1-4H3,(H,33,36)
• InChIKey: KGMWJBHPQGABHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.130388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5061693
• LogD (pH = 7.4): 5.144315
• Log P: 5.4994817
• 摩尔折射率: 160.057 cm^3
• 极化性: 62.6267 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.38
• LOG S: -7.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8