5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 778648
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)20-22-13-17(15(3)23-20)21(25)24-11-9-16(10-12-24)27-19-8-6-5-7-18(19)26-4/h5-8,13-14,16H,9-12H2,1-4H3
• InChIKey: NZPPANYGWFTQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4-methylpyrimidine
• 别名: 2-isopropyl-5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.62567
• LogD (pH = 7.4): 2.625782
• Log P: 2.6257834
• 摩尔折射率: 104.4588 cm^3
• 极化性: 39.86156 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5