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

• ChemBase编号: 820069
• 分子式: C23H31FN2OS
• 平均质量: 402.5684432
• 单一同位素质量: 402.21411284
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2sccc2)CC2OCCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1cccs1)CC1CCCO1
• InChI: InChI=1S/C23H31FN2OS/c24-23-8-2-1-5-20(23)16-25-11-9-19(10-12-25)15-26(17-21-6-3-13-27-21)18-22-7-4-14-28-22/h1-2,4-5,7-8,14,19,21H,3,6,9-13,15-18H2
• InChIKey: FMAPHMQNKMPONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4941295
• LogD (pH = 7.4): 1.5605693
• Log P: 4.600695
• 摩尔折射率: 114.8434 cm^3
• 极化性: 44.445156 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 4.91
• LOG S: -3.12
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8