ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 468593
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C(Cc2nccc(c2)C)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1nccc(c1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H34N2O3/c1-5-30-24(28)25(18-21-7-6-8-23(17-21)29-4)10-13-27(14-11-25)20(3)16-22-15-19(2)9-12-26-22/h6-9,12,15,17,20H,5,10-11,13-14,16,18H2,1-4H3
• InChIKey: WXLWHVGSVLGJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.642614
• LogD (pH = 7.4): 3.430921
• Log P: 4.4979796
• 摩尔折射率: 119.6408 cm^3
• 极化性: 46.892704 Å^3
• 极化表面积: 51.66 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: 4.01
• LOG S: -3.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6