4-[(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 638427
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-23-16-18-13-17(6-7-20(18)24-2)14-22-8-4-3-5-19(22)15-21-9-11-25-12-10-21/h6-7,13,19H,3-5,8-12,14-16H2,1-2H3
• InChIKey: MBGGRDLTUYVCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-({1-[4-methoxy-3-(methoxymethyl)benzyl]piperidin-2-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7874157
• LogD (pH = 7.4): 0.91632694
• Log P: 2.3430252
• 摩尔折射率: 101.5368 cm^3
• 极化性: 39.757042 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.28
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7