3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 319461
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H22FN3O2/c21-16-5-1-3-14(11-16)13-23-7-9-24(10-8-23)20(26)17-12-15-4-2-6-18(15)22-19(17)25/h1,3,5,11-12H,2,4,6-10,13H2,(H,22,25)
• InChIKey: BZNOEHDLJFVQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.96334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5582158
• LogD (pH = 7.4): 1.4260181
• Log P: 1.4630396
• 摩尔折射率: 99.4372 cm^3
• 极化性: 37.05174 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3