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

• ChemBase编号: 352243
• 分子式: C24H32FN3O
• 平均质量: 397.5287832
• 单一同位素质量: 397.25294088
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2ncccc2)CC2OCCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C24H32FN3O/c25-24-9-2-1-6-21(24)17-27-13-10-20(11-14-27)16-28(19-23-8-5-15-29-23)18-22-7-3-4-12-26-22/h1-4,6-7,9,12,20,23H,5,8,10-11,13-19H2
• InChIKey: YYHOCWSFGWTSMB-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4471407
• LogD (pH = 7.4): 1.9883902
• Log P: 3.551613
• 摩尔折射率: 115.2744 cm^3
• 极化性: 44.89773 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.56
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8