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

• ChemBase编号: 632165
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H23FN2O2/c22-17-6-4-14(5-7-17)12-15-8-10-24(11-9-15)21(26)18-13-16-2-1-3-19(16)23-20(18)25/h4-7,13,15H,1-3,8-12H2,(H,23,25)
• InChIKey: DJFWMGHBYAQRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.607203
• LogD (pH = 7.4): 2.6070995
• Log P: 2.6072047
• 摩尔折射率: 100.1611 cm^3
• 极化性: 37.28729 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3