3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 374965
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3ccc(NC(=O)C)cc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H38N4O2/c1-3-28-14-4-5-23(28)17-25-24(30)11-8-20-12-15-27(16-13-20)18-21-6-9-22(10-7-21)26-19(2)29/h6-7,9-10,20,23H,3-5,8,11-18H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: CZQOAGSNSGKIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.346582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.24677
• LogD (pH = 7.4): -1.0446522
• Log P: 2.1163843
• 摩尔折射率: 123.7195 cm^3
• 极化性: 47.47588 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8