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

• ChemBase编号: 617668
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20-18(15-16-5-4-8-19(16)22-20)21(26)24-11-9-23(10-12-24)13-14-27-17-6-2-1-3-7-17/h1-3,6-7,15H,4-5,8-14H2,(H,22,25)
• InChIKey: YSOYRKGDLMQVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.039054405
• LogD (pH = 7.4): 1.1506107
• Log P: 1.2399142
• 摩尔折射率: 105.1604 cm^3
• 极化性: 39.905396 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5