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

• ChemBase编号: 334669
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(CN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)C)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C25H36N2O4/c1-26(17-21-9-5-6-10-23(21)29-2)16-20-11-12-24(30-3)25(15-20)31-19-22(28)18-27-13-7-4-8-14-27/h5-6,9-12,15,22,28H,4,7-8,13-14,16-19H2,1-3H3
• InChIKey: SRUOPUKLBAPADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7567025
• LogD (pH = 7.4): 1.6356738
• Log P: 3.4047775
• 摩尔折射率: 124.7265 cm^3
• 极化性: 48.833073 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.56
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9