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

• ChemBase编号: 759330
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-20(13-15-5-2-1-3-6-15)16-9-11-24(12-10-16)22(27)18-14-17-7-4-8-19(17)23-21(18)26/h1-3,5-6,14,16,20,25H,4,7-13H2,(H,23,26)
• InChIKey: HOBBCRFVEPZECB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6003048
• LogD (pH = 7.4): 1.6002016
• Log P: 1.6003067
• 摩尔折射率: 106.1382 cm^3
• 极化性: 40.083206 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4