5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 386138
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-16(12-20-14(2)21-13)19(23)22-10-8-15(9-11-22)25-18-7-5-4-6-17(18)24-3/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: YJLXDPRWTWSMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4398985
• LogD (pH = 7.4): 1.4401487
• Log P: 1.4401519
• 摩尔折射率: 95.2574 cm^3
• 极化性: 36.18588 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4