2-[(thiophen-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol

• ChemBase编号: 401074
• 分子式: C16H19F3N2OS
• 平均质量: 344.3950696
• 单一同位素质量: 344.1170189
• SMILES: C(c1ncc(CN(Cc2cscc2)C(CO)CC)cc1)(F)(F)F
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(nc1)C(F)(F)F)CO
• InChI: InChI=1S/C16H19F3N2OS/c1-2-14(10-22)21(9-13-5-6-23-11-13)8-12-3-4-15(20-7-12)16(17,18)19/h3-7,11,14,22H,2,8-10H2,1H3
• InChIKey: MTGXSQRVWMLQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(thiophen-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol
• IUPAC传统名: 2-[(thiophen-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol
• 别名: 2-((3-thienylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1936872
• LogD (pH = 7.4): 2.9630787
• Log P: 3.7145793
• 摩尔折射率: 84.999 cm^3
• 极化性: 31.945957 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.43
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7