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

• ChemBase编号: 340795
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H37N3O2/c1-3-27-13-5-8-23(27)17-25-24(29)10-9-20-11-14-26(15-12-20)18-21-6-4-7-22(16-21)19(2)28/h4,6-7,16,20,23H,3,5,8-15,17-18H2,1-2H3,(H,25,29)
• InChIKey: OCLNALATZDDVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.724222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.225384
• LogD (pH = 7.4): 0.20586276
• Log P: 2.4363213
• 摩尔折射率: 119.2593 cm^3
• 极化性: 46.33677 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.13
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8