1-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 410584
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H33N3O2/c1-23(2)20-8-5-18(6-9-20)7-10-22(27)25-16-12-19(13-17-25)11-15-24-14-3-4-21(24)26/h5-6,8-9,19H,3-4,7,10-17H2,1-2H3
• InChIKey: RPXJDQNWUMCXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.010085
• LogD (pH = 7.4): 2.1104922
• Log P: 2.1119354
• 摩尔折射率: 110.1244 cm^3
• 极化性: 41.890163 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7