1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 329794
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H34N2O4/c1-18-7-9-21(29-18)16-24(2)14-19-8-10-22(27-3)23(13-19)28-17-20(26)15-25-11-5-4-6-12-25/h7-10,13,20,26H,4-6,11-12,14-17H2,1-3H3
• InChIKey: LYUHHTWOWFGBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4590545
• LogD (pH = 7.4): 0.9678649
• Log P: 2.8222568
• 摩尔折射率: 115.8039 cm^3
• 极化性: 44.94095 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: 3.55
• LOG S: -2.45
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 9