1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 536913
• 分子式: C18H23ClF2N2O
• 平均质量: 356.8378264
• 单一同位素质量: 356.14669749
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H23ClF2N2O/c19-15-3-4-16(20)14(18(15)21)12-22-9-5-13(6-10-22)7-11-23-8-1-2-17(23)24/h3-4,13H,1-2,5-12H2
• InChIKey: OLBGVYXYBQAFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(3-chloro-2,6-difluorobenzyl)-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): 1.785616
• LogD (pH = 7.4): 3.0130384
• Log P: 3.1120102
• 摩尔折射率: 91.9519 cm^3
• 极化性: 34.986835 Å^3
• 极化表面积: 23.55 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: 2.89
• LOG S: -4.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5