[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 504053
• 分子式: C17H21FN2S
• 平均质量: 304.4254432
• 单一同位素质量: 304.1409479
• SMILES: N(Cc1ccc(F)cc1)(Cc1ccncc1)CCCSC
• Canonical SMILES: CSCCCN(Cc1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2S/c1-21-12-2-11-20(14-16-7-9-19-10-8-16)13-15-3-5-17(18)6-4-15/h3-10H,2,11-14H2,1H3
• InChIKey: GTEGCBZXWJBOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[3-(methylthio)propyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82791525
• LogD (pH = 7.4): 2.5991976
• Log P: 3.5723815
• 摩尔折射率: 89.1101 cm^3
• 极化性: 34.305866 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.17
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8