N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide

• ChemBase编号: 527635
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: N(C(=O)C(C)C)(C(C1CCN(Cc2c(OCC)cccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H38N2O2/c1-5-31-26-14-10-9-13-24(26)20-29-17-15-23(16-18-29)25(28(4)27(30)21(2)3)19-22-11-7-6-8-12-22/h6-14,21,23,25H,5,15-20H2,1-4H3
• InChIKey: RMGYYMQOPUVOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• IUPAC传统名: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• 别名: N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3906503
• LogD (pH = 7.4): 4.1596913
• Log P: 5.144504
• 摩尔折射率: 128.592 cm^3
• 极化性: 50.26201 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6