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

• ChemBase编号: 538594
• 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(Cc2cnccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-27-21(25)22(15-18-6-4-8-20(14-18)26-2)9-12-24(13-10-22)17-19-7-5-11-23-16-19/h4-8,11,14,16H,3,9-10,12-13,15,17H2,1-2H3
• InChIKey: FBMNOWAAYQYJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9658847
• LogD (pH = 7.4): 2.6984565
• Log P: 3.2494984
• 摩尔折射率: 106.0036 cm^3
• 极化性: 41.516212 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