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

• ChemBase编号: 509866
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C(Cc2cnccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1cccnc1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H32N2O3/c1-4-29-23(27)24(17-20-7-5-9-22(16-20)28-3)10-13-26(14-11-24)19(2)15-21-8-6-12-25-18-21/h5-9,12,16,18-19H,4,10-11,13-15,17H2,1-3H3
• InChIKey: XARAAYCBFGLRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[1-methyl-2-(3-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): 1.0127728
• LogD (pH = 7.4): 2.7661438
• Log P: 3.9547348
• 摩尔折射率: 115.1774 cm^3
• 极化性: 45.127846 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: 3.51
• LOG S: -3.28
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6