2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 368569
• 分子式: C22H44N4O2
• 平均质量: 396.61036
• 单一同位素质量: 396.34642667
• SMILES: N(C(=O)CN(CC)CC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CN(CC)CC)CC1CCCN1CC
• InChI: InChI=1S/C22H44N4O2/c1-5-23(6-2)19-22(27)26(18-21-9-8-12-25(21)7-3)17-20-10-13-24(14-11-20)15-16-28-4/h20-21H,5-19H2,1-4H3
• InChIKey: NKKBOEUNWHPOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-[(1-ethyl-2-pyrrolidinyl)methyl]-N~1~-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.0952067
• LogD (pH = 7.4): -2.0394554
• Log P: 1.3036265
• 摩尔折射率: 118.477 cm^3
• 极化性: 46.274574 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: 0.65
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7