ethyl 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 536383
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C1(CN(C(=O)CN(Cc2cnccc2)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN(Cc1cccnc1)C)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O3/c1-4-31-24(30)25(15-22-11-6-5-9-20(22)2)12-8-14-28(19-25)23(29)18-27(3)17-21-10-7-13-26-16-21/h5-7,9-11,13,16H,4,8,12,14-15,17-19H2,1-3H3
• InChIKey: FIJSOBFONKTDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9374002
• LogD (pH = 7.4): 3.1098878
• Log P: 3.1948915
• 摩尔折射率: 122.1278 cm^3
• 极化性: 47.49617 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -1.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7