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

• ChemBase编号: 425721
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: c1(oc(cc1)COC)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-29-19-24-9-8-23(31-24)18-28(17-22-6-4-14-30-22)15-20-10-12-27(13-11-20)16-21-5-2-3-7-25(21)26/h2-3,5,7-9,20,22H,4,6,10-19H2,1H3
• InChIKey: QDHPGEPGOTVXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-{[5-(methoxymethyl)-2-furyl]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): -1.9880205
• LogD (pH = 7.4): 1.3632715
• Log P: 3.543838
• 摩尔折射率: 121.789 cm^3
• 极化性: 47.03255 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.13
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9