N-[(4-ethoxyphenyl)methyl]-N,1-bis(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 727440
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC)CCOC)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)CCOC)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C21H34N2O4/c1-4-27-20-7-5-18(6-8-20)17-23(14-16-26-3)21(24)19-9-11-22(12-10-19)13-15-25-2/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: WZRZHABMIYKAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N,1-bis(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N,1-bis(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-(4-ethoxybenzyl)-N,1-bis(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2889988
• LogD (pH = 7.4): 0.41760796
• Log P: 1.7333484
• 摩尔折射率: 107.897 cm^3
• 极化性: 42.01577 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 11