ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 321648
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(CN(Cc2ncccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-27-21(25)22(15-18-8-6-10-20(14-18)26-2)11-7-13-24(17-22)16-19-9-4-5-12-23-19/h4-6,8-10,12,14H,3,7,11,13,15-17H2,1-2H3
• InChIKey: UTUBVLPJMBWPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-(2-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2389812
• LogD (pH = 7.4): 2.9622743
• Log P: 3.486878
• 摩尔折射率: 105.3274 cm^3
• 极化性: 41.51705 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: 3.85
• LOG S: -2.49
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5