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

• ChemBase编号: 718115
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H23FN2O3/c22-16-6-8-17(9-7-16)27-13-14-3-2-10-24(12-14)21(26)18-11-15-4-1-5-19(15)23-20(18)25/h6-9,11,14H,1-5,10,12-13H2,(H,23,25)
• InChIKey: UCEPHKNVAZSKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0458133
• LogD (pH = 7.4): 2.0457106
• Log P: 2.0458157
• 摩尔折射率: 101.4779 cm^3
• 极化性: 38.0631 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4