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

• ChemBase编号: 718917
• 分子式: C23H32F2N2O
• 平均质量: 390.5097864
• 单一同位素质量: 390.24827009
• SMILES: N1(C(=O)CCC2(CC2)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CCC1(C)CC1
• InChI: InChI=1S/C23H32F2N2O/c1-23(10-11-23)9-5-21(28)27-14-8-18(16-27)17-6-12-26(13-7-17)15-19-3-2-4-20(24)22(19)25/h2-4,17-18H,5-16H2,1H3
• InChIKey: SJFNXARHXIHAKB-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-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[3-(1-methylcyclopropyl)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): 1.6909955
• LogD (pH = 7.4): 3.4001555
• Log P: 3.885416
• 摩尔折射率: 108.0422 cm^3
• 极化性: 41.49665 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6