1-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 764288
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O/c1-23-19(14-17-13-18(22)4-5-20(17)23)15-24-10-6-16(7-11-24)8-12-25-9-2-3-21(25)26/h4-5,13-14,16H,2-3,6-12,15H2,1H3
• InChIKey: COGROHYJYAMKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.48457667
• LogD (pH = 7.4): 1.1879873
• Log P: 2.6077027
• 摩尔折射率: 102.7914 cm^3
• 极化性: 40.314297 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5