ethyl 4-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 446180
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccncc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-27-21(25)22(16-19-5-4-6-20(15-19)26-2)9-13-24(14-10-22)17-18-7-11-23-12-8-18/h4-8,11-12,15H,3,9-10,13-14,16-17H2,1-2H3
• InChIKey: BSLQBDMCTJQVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(4-pyridinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8772441
• LogD (pH = 7.4): 2.62937
• Log P: 3.2494984
• 摩尔折射率: 106.0036 cm^3
• 极化性: 41.515957 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5