N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 493721
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC1)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCN1CCCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-23(21(26)13-17-25-16-7-12-22(25)27)20-11-6-15-24(18-20)14-5-10-19-8-3-2-4-9-19/h2-4,8-9,20H,5-7,10-18H2,1H3
• InChIKey: APSGCSWHFHDUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-(2-oxo-1-pyrrolidinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1851838
• LogD (pH = 7.4): 0.46647507
• Log P: 1.9413844
• 摩尔折射率: 108.7531 cm^3
• 极化性: 42.203617 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8