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

• ChemBase编号: 489577
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CN1CCCC1=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)19(16-5-7-17(21)8-6-16)20(26)23-12-9-15(10-13-23)14-24-11-3-4-18(24)25/h5-8,15,19H,3-4,9-14H2,1-2H3
• InChIKey: KRONXFSATNWKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(dimethylamino)(4-fluorophenyl)acetyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23828876
• LogD (pH = 7.4): 1.1654347
• Log P: 1.3289979
• 摩尔折射率: 99.6982 cm^3
• 极化性: 38.261265 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5