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

• ChemBase编号: 559951
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(CN2CCOCC2)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-23-16-19-12-17(5-6-20(19)24-2)13-22-7-3-4-18(15-22)14-21-8-10-25-11-9-21/h5-6,12,18H,3-4,7-11,13-16H2,1-2H3
• InChIKey: HRKKLFORCNOIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.206203
• LogD (pH = 7.4): 0.3071515
• Log P: 1.9432112
• 摩尔折射率: 101.8758 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: 1.58
• LOG S: -2.08
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7