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

• ChemBase编号: 387864
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H24N2O4/c1-26-15-5-7-16(8-6-15)27-17-9-11-23(12-10-17)21(25)18-13-14-3-2-4-19(14)22-20(18)24/h5-8,13,17H,2-4,9-12H2,1H3,(H,22,24)
• InChIKey: HPHGOMLEQMVGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.243283
• LogD (pH = 7.4): 1.2431798
• Log P: 1.243285
• 摩尔折射率: 103.0055 cm^3
• 极化性: 39.0639 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4