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

• ChemBase编号: 860780
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)C(=O)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C(=O)c1ccccc1)CC1CCCN1CC
• InChI: InChI=1S/C24H37N3O3/c1-3-26-13-7-10-22(26)19-27(24(29)23(28)21-8-5-4-6-9-21)18-20-11-14-25(15-12-20)16-17-30-2/h4-6,8-9,20,22H,3,7,10-19H2,1-2H3
• InChIKey: ITJMJRGNTMGKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-oxo-2-phenylacetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-oxo-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5063715
• LogD (pH = 7.4): 1.0114577
• Log P: 2.4123454
• 摩尔折射率: 121.1628 cm^3
• 极化性: 47.019863 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -0.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8