({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 646148
• 分子式: C25H34FN3O
• 平均质量: 411.5553632
• 单一同位素质量: 411.26859094
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2nc(ccc2)C)CC2OCCC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H34FN3O/c1-20-6-4-8-23(27-20)18-29(19-24-9-5-15-30-24)16-21-11-13-28(14-12-21)17-22-7-2-3-10-25(22)26/h2-4,6-8,10,21,24H,5,9,11-19H2,1H3
• InChIKey: ZSBJLVRGUGVYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(6-methyl-2-pyridinyl)methyl]-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): -1.3563055
• LogD (pH = 7.4): 2.0841346
• Log P: 3.6829832
• 摩尔折射率: 119.8659 cm^3
• 极化性: 46.663673 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: 4.27
• LOG S: -2.93
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8