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

• ChemBase编号: 646771
• 分子式: C23H31FN2OS
• 平均质量: 402.5684432
• 单一同位素质量: 402.21411284
• SMILES: c1(cscc1)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C23H31FN2OS/c24-23-6-2-1-4-21(23)16-25-10-7-19(8-11-25)14-26(15-20-9-13-28-18-20)17-22-5-3-12-27-22/h1-2,4,6,9,13,18-19,22H,3,5,7-8,10-12,14-17H2
• InChIKey: GDRLSTXVOLIWLA-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-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5664043
• LogD (pH = 7.4): 1.6321125
• Log P: 4.4682555
• 摩尔折射率: 115.0593 cm^3
• 极化性: 44.442513 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: -3.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8