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

• ChemBase编号: 518012
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CCN1CCCC1=O)c1cccc(c1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-23(2)20(17-5-3-6-18(22)15-17)21(27)25-13-9-16(10-14-25)8-12-24-11-4-7-19(24)26/h3,5-6,15-16,20H,4,7-14H2,1-2H3
• InChIKey: BJBVEUJMKKXISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(dimethylamino)(3-fluorophenyl)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): 0.23079512
• LogD (pH = 7.4): 1.562817
• Log P: 1.6956128
• 摩尔折射率: 104.3762 cm^3
• 极化性: 40.098106 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6