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

• ChemBase编号: 845799
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c1-27-12-11-22-7-9-23(10-8-22)20(26)17-5-6-19(25)24(15-17)14-16-3-2-4-18(21)13-16/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: NIJABARZTYKBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.582833
• LogD (pH = 7.4): 0.66907567
• Log P: 0.77501607
• 摩尔折射率: 101.3797 cm^3
• 极化性: 38.981335 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -0.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5