N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 343579
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)C)C(=O)CCC1
• Canonical SMILES: COCCN(C(=O)C(N1CCCC1=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H37N3O4/c1-19(27-12-6-9-23(27)28)24(29)26(15-16-30-2)17-20-10-13-25(14-11-20)18-21-7-4-5-8-22(21)31-3/h4-5,7-8,19-20H,6,9-18H2,1-3H3
• InChIKey: TVYLCPMGGHEKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4552473
• LogD (pH = 7.4): 0.3095037
• Log P: 1.3384571
• 摩尔折射率: 121.7371 cm^3
• 极化性: 47.33291 Å^3
• 极化表面积: 62.32 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: 2.63
• LOG S: -0.67
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8