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

• ChemBase编号: 765008
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(c(CN2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)ccc1)c1ncccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-20-32-23-10-4-3-5-11-23)13-18-28(19-14-26)21-22-9-8-17-29(22)24-12-6-7-16-27-24/h3-12,16-17H,2,13-15,18-21H2,1H3
• InChIKey: TYNBBHXDINKZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.295093
• LogD (pH = 7.4): 4.0441194
• Log P: 4.6468163
• 摩尔折射率: 135.5774 cm^3
• 极化性: 48.83184 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.74
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8