[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 461327
• 分子式: C16H19F3N2S
• 平均质量: 328.3956696
• 单一同位素质量: 328.12210428
• SMILES: c1(c(ccs1)C)CN(Cc1ncccc1)CCCC(F)(F)F
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccn1)CCCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2S/c1-13-6-10-22-15(13)12-21(9-4-7-16(17,18)19)11-14-5-2-3-8-20-14/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
• InChIKey: FQTDIEJBKFOZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: 4,4,4-trifluoro-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9429514
• LogD (pH = 7.4): 3.7101161
• Log P: 4.4432783
• 摩尔折射率: 83.1222 cm^3
• 极化性: 31.199884 Å^3
• 极化表面积: 16.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.14
• 极化表面积: 16.13 Å^2