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

• ChemBase编号: 680103
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H21FN2O2/c21-15-7-3-6-14(11-15)18-9-1-2-10-23(18)20(25)16-12-13-5-4-8-17(13)22-19(16)24/h3,6-7,11-12,18H,1-2,4-5,8-10H2,(H,22,24)
• InChIKey: RQZSOLRMZQVTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5260513
• LogD (pH = 7.4): 2.525948
• Log P: 2.5260532
• 摩尔折射率: 95.1993 cm^3
• 极化性: 35.52208 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2