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

• ChemBase编号: 345088
• 分子式: C22H35FN2O
• 平均质量: 362.5245032
• 单一同位素质量: 362.27334197
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2OCCC2)CC(C)C)CC1
• Canonical SMILES: CC(CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H35FN2O/c1-18(2)14-25(17-21-7-5-13-26-21)15-19-9-11-24(12-10-19)16-20-6-3-4-8-22(20)23/h3-4,6,8,18-19,21H,5,7,9-17H2,1-2H3
• InChIKey: FFFUMZSKNYOTOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9917489
• LogD (pH = 7.4): 0.26877728
• Log P: 4.2076435
• 摩尔折射率: 107.0851 cm^3
• 极化性: 41.730247 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: 4.85
• LOG S: -2.55
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7