ethyl 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 670340
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cnc(nc3)c3ccc(cc3)OC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O3/c1-3-32-24(30)29-13-11-28(12-14-29)21-5-4-10-27(18-21)17-19-15-25-23(26-16-19)20-6-8-22(31-2)9-7-20/h6-9,15-16,21H,3-5,10-14,17-18H2,1-2H3
• InChIKey: AOYCENAMRPBUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21117146
• LogD (pH = 7.4): 1.5877364
• Log P: 2.668118
• 摩尔折射率: 135.0631 cm^3
• 极化性: 48.762207 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.01
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4