(5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 861882
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: c1(oc(cc1)CO)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O3/c25-24-6-2-1-4-20(24)15-26-11-9-19(10-12-26)14-27(16-21-5-3-13-29-21)17-22-7-8-23(18-28)30-22/h1-2,4,6-8,19,21,28H,3,5,9-18H2
• InChIKey: REUJUSLOYQBROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.631396
• LogD (pH = 7.4): 0.71974134
• Log P: 2.9007115
• 摩尔折射率: 117.0378 cm^3
• 极化性: 45.121277 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.39
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9