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

• ChemBase编号: 338062
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(Cc1occc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ccco1)C
• InChI: InChI=1S/C22H32N2O4/c1-23(16-20-7-6-12-27-20)14-18-8-9-21(26-2)22(13-18)28-17-19(25)15-24-10-4-3-5-11-24/h6-9,12-13,19,25H,3-5,10-11,14-17H2,1-2H3
• InChIKey: JNDBMLFYODPMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(furan-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(furan-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(2-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): -2.5809956
• LogD (pH = 7.4): 0.8246049
• Log P: 2.6226954
• 摩尔折射率: 110.6542 cm^3
• 极化性: 43.17562 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