({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 718277
• 分子式: C20H27FN2S
• 平均质量: 346.5051832
• 单一同位素质量: 346.18789809
• SMILES: c1(cscc1)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1ccsc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN2S/c1-22(15-18-9-13-24-16-18)14-17-6-10-23(11-7-17)12-8-19-4-2-3-5-20(19)21/h2-5,9,13,16-17H,6-8,10-12,14-15H2,1H3
• InChIKey: KZELSPPSUQOMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8414334
• LogD (pH = 7.4): 1.2327403
• Log P: 4.338328
• 摩尔折射率: 101.5596 cm^3
• 极化性: 38.882206 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.26
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7