ethyl 4-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 403690
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(c(CN2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-19-32-22-9-4-3-5-10-22)11-17-28(18-12-25)20-21-8-6-16-29(21)24-26-14-7-15-27-24/h3-10,14-16H,2,11-13,17-20H2,1H3
• InChIKey: BSXZIRSPMVTEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8224989
• LogD (pH = 7.4): 3.5340567
• Log P: 4.0253067
• 摩尔折射率: 134.0311 cm^3
• 极化性: 47.944904 Å^3
• 极化表面积: 69.48 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: 3.64
• LOG S: -4.16
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8