methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 485017
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(N2CC(COc3cc(ccc3)C)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-5-3-7-16(9-14)25-12-15-6-4-8-22(11-15)18-10-17(19(23)24-2)20-13-21-18/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3
• InChIKey: HYXVCLNEFCXYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6089842
• LogD (pH = 7.4): 3.6093495
• Log P: 3.6093543
• 摩尔折射率: 96.8623 cm^3
• 极化性: 36.468815 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.46
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6