ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 479361
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(CN(C(=O)c2ccncc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccncc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-17-6-4-7-19(14-17)27-2)10-5-13-24(16-22)20(25)18-8-11-23-12-9-18/h4,6-9,11-12,14H,3,5,10,13,15-16H2,1-2H3
• InChIKey: NCCRIOFHGLGVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-isonicotinoyl-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7591422
• LogD (pH = 7.4): 2.7619655
• Log P: 2.7620015
• 摩尔折射率: 106.1787 cm^3
• 极化性: 40.9906 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.56
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4