5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one

• ChemBase编号: 749216
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H30FN3O2/c1-18-6-5-9-23(19(18)2)27-12-14-28(15-13-27)25(31)21-10-11-24(30)29(17-21)16-20-7-3-4-8-22(20)26/h3-9,21H,10-17H2,1-2H3
• InChIKey: RGPICVCADGUCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one
• 别名: 5-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-(2-fluorobenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7316024
• LogD (pH = 7.4): 3.7398484
• Log P: 3.7399545
• 摩尔折射率: 120.9171 cm^3
• 极化性: 45.462425 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4