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

• ChemBase编号: 844140
• 分子式: C23H32F2N2O
• 平均质量: 390.5097864
• 单一同位素质量: 390.24827009
• SMILES: N1(C(=O)CC2CCCC2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CC1CCCC1
• InChI: InChI=1S/C23H32F2N2O/c24-21-7-3-6-20(23(21)25)15-26-11-8-18(9-12-26)19-10-13-27(16-19)22(28)14-17-4-1-2-5-17/h3,6-7,17-19H,1-2,4-5,8-16H2
• InChIKey: KLVHXAVRTZGSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)ethanone
• 别名: 4-[1-(cyclopentylacetyl)-3-pyrrolidinyl]-1-(2,3-difluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.835517
• LogD (pH = 7.4): 3.544677
• Log P: 4.0299377
• 摩尔折射率: 108.1681 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5