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

• ChemBase编号: 578294
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: c1(oc(cc1)CO)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CO)CC1CCCO1
• InChI: InChI=1S/C20H34N2O4/c1-24-12-10-21-8-6-17(7-9-21)13-22(14-18-3-2-11-25-18)15-19-4-5-20(16-23)26-19/h4-5,17-18,23H,2-3,6-16H2,1H3
• InChIKey: SVIZARXCZVKTBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7260275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.072247
• LogD (pH = 7.4): -1.8523915
• Log P: 0.986561
• 摩尔折射率: 103.2523 cm^3
• 极化性: 40.25523 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -0.75
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 9