1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(furan-2-yl)propan-1-one

• ChemBase编号: 516952
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: N1(C(=O)CCc2occc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CCc1ccco1
• InChI: InChI=1S/C23H28F2N2O2/c24-21-5-1-3-19(23(21)25)15-26-11-8-17(9-12-26)18-10-13-27(16-18)22(28)7-6-20-4-2-14-29-20/h1-5,14,17-18H,6-13,15-16H2
• InChIKey: XSBHDZGYQSTHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(furan-2-yl)propan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[3-(2-furyl)propanoyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1612303
• LogD (pH = 7.4): 2.8703897
• Log P: 3.3556502
• 摩尔折射率: 108.8596 cm^3
• 极化性: 41.34367 Å^3
• 极化表面积: 36.69 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: 3.28
• LOG S: -4.27
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6