1-(5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 658294
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(cocc1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cocc1)C
• InChI: InChI=1S/C22H32N2O4/c1-23(14-19-8-11-27-16-19)13-18-6-7-21(26-2)22(12-18)28-17-20(25)15-24-9-4-3-5-10-24/h6-8,11-12,16,20,25H,3-5,9-10,13-15,17H2,1-2H3
• InChIKey: ZJBSHNPJCQLMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(3-furylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-piperidin-1-ylpropan-2-ol

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): -2.4963539
• LogD (pH = 7.4): 0.90784806
• Log P: 2.7026944
• 摩尔折射率: 110.7767 cm^3
• 极化性: 43.17486 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: 3.7
• LOG S: -4.18
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 10