ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 833471
• 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)(Cc3cc(OC)ccc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1ccccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-3-32-25(30)26(19-21-8-6-10-23(18-21)31-2)12-16-28(17-13-26)20-22-9-7-15-29(22)24-11-4-5-14-27-24/h4-11,14-15,18H,3,12-13,16-17,19-20H2,1-2H3
• InChIKey: CNAAWJILCUXOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-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): 2.2964814
• LogD (pH = 7.4): 4.0583186
• Log P: 4.725476
• 摩尔折射率: 135.947 cm^3
• 极化性: 48.829105 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.9
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6