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

• ChemBase编号: 484150
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(oc(cc1)COC)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H38N2O3/c1-21-6-3-4-7-23(21)17-27-13-11-22(12-14-27)16-28(18-24-8-5-15-30-24)19-25-9-10-26(31-25)20-29-2/h3-4,6-7,9-10,22,24H,5,8,11-20H2,1-2H3
• InChIKey: CMKOERGYWDEYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-{[1-(2-methylbenzyl)-4-piperidinyl]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): -2.3173668
• LogD (pH = 7.4): 0.7000597
• Log P: 3.9145575
• 摩尔折射率: 126.6138 cm^3
• 极化性: 49.151287 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: 4.52
• LOG S: -2.21
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9