ethyl 3-(2-methoxyethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 526365
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(Oc3ncccn3)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)C(=O)OCC
• InChI: InChI=1S/C22H29N3O4/c1-3-28-20(26)22(11-15-27-2)10-4-14-25(17-22)16-18-6-8-19(9-7-18)29-21-23-12-5-13-24-21/h5-9,12-13H,3-4,10-11,14-17H2,1-2H3
• InChIKey: WRIHNKVXRDFWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16148645
• LogD (pH = 7.4): 1.8946228
• Log P: 3.1089563
• 摩尔折射率: 110.9793 cm^3
• 极化性: 43.22831 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.13
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7