({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 322243
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(oc(cc1)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O2/c1-19-8-9-23(29-19)18-27(17-22-6-4-14-28-22)15-20-10-12-26(13-11-20)16-21-5-2-3-7-24(21)25/h2-3,5,7-9,20,22H,4,6,10-18H2,1H3
• InChIKey: BKMLTSCUMQSIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(5-methyl-2-furyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -2.67
• 极化表面积: 28.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6684643
• LogD (pH = 7.4): 1.6178125
• Log P: 3.9476216
• 摩尔折射率: 115.4941 cm^3
• 极化性: 44.42329 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8