4-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine

• ChemBase编号: 478779
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)21-16(3)22-20(14)23-10-6-7-17(12-23)13-25-19-9-5-8-18(11-19)24-4/h5,8-9,11,17H,6-7,10,12-13H2,1-4H3
• InChIKey: VOLFKTAMAWPAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• IUPAC传统名: 4-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• 别名: 4-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-2,5,6-trimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7207205
• LogD (pH = 7.4): 3.9003131
• Log P: 3.9934938
• 摩尔折射率: 100.8881 cm^3
• 极化性: 38.07562 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.84
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5