4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 347807
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(c(ncn1)C)C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-14(2)19-12-20-18(13)21-10-8-15(9-11-21)23-17-7-5-4-6-16(17)22-3/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: RIGVNAUYUUWUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(2-methoxyphenoxy)piperidin-1-yl]-5,6-dimethylpyrimidine
• 别名: 4-[4-(2-methoxyphenoxy)-1-piperidinyl]-5,6-dimethylpyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.07

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4169943
• LogD (pH = 7.4): 2.8806188
• Log P: 2.8915684
• 摩尔折射率: 91.5445 cm^3
• 极化性: 34.471096 Å^3
• 极化表面积: 47.48 Å^2