1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 375525
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: c1(scc(c1)CN(C1CN(Cc2c(F)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H25FN2OS/c1-15(24)20-10-16(14-25-20)11-22(2)18-7-5-9-23(13-18)12-17-6-3-4-8-19(17)21/h3-4,6,8,10,14,18H,5,7,9,11-13H2,1-2H3
• InChIKey: RFSZDJLZJMNMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3430798
• LogD (pH = 7.4): 3.1066759
• Log P: 3.7365556
• 摩尔折射率: 101.9527 cm^3
• 极化性: 39.0258 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6