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

• ChemBase编号: 762134
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(ncccn1)OC1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H25N3O3/c1-23-14-16-12-15(4-5-18(16)24-2)13-22-10-6-17(7-11-22)25-19-20-8-3-9-21-19/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: TZDAQUMXHXIOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19072607
• LogD (pH = 7.4): 1.5285486
• Log P: 2.040235
• 摩尔折射率: 97.2255 cm^3
• 极化性: 37.549225 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.32
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7