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

• ChemBase编号: 772625
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)19-7-5-18(6-8-19)16-21(26)24-14-10-17(11-15-24)9-13-23-12-3-4-20(23)25/h5-8,17H,3-4,9-16H2,1-2H3
• InChIKey: KYCHQVGWFVDEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[4-(dimethylamino)phenyl]acetyl}-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): 1.5730562
• LogD (pH = 7.4): 1.6660423
• Log P: 1.6673666
• 摩尔折射率: 105.5234 cm^3
• 极化性: 40.047173 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6