methyl(thiophen-2-ylmethyl){[3-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine

• ChemBase编号: 331668
• 分子式: C27H30F3N3O2S
• 平均质量: 517.6062096
• 单一同位素质量: 517.20108288
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H30F3N3O2S/c1-31(20-25-6-3-17-36-25)19-21-4-2-5-24(18-21)35-16-15-32-11-13-33(14-12-32)26(34)22-7-9-23(10-8-22)27(28,29)30/h2-10,17-18H,11-16,19-20H2,1H3
• InChIKey: KNEZMXLRIJRJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(thiophen-2-ylmethyl){[3-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl(thiophen-2-ylmethyl){[3-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(2-thienyl)-N-[3-(2-{4-[4-(trifluoromethyl)benzoyl]-1-piperazinyl}ethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3610303
• LogD (pH = 7.4): 4.1630354
• Log P: 5.219007
• 摩尔折射率: 137.551 cm^3
• 极化性: 51.550728 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -4.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9