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

• ChemBase编号: 609013
• 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)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C22H26N2O3/c1-15-7-9-18(10-8-15)27-14-16-4-3-11-24(13-16)22(26)19-12-17-5-2-6-20(17)23-21(19)25/h7-10,12,16H,2-6,11,13-14H2,1H3,(H,23,25)
• InChIKey: BKPHOYZKEQWHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({3-[(4-methylphenoxy)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): 2.4165328
• LogD (pH = 7.4): 2.41643
• Log P: 2.4165351
• 摩尔折射率: 106.3027 cm^3
• 极化性: 40.140747 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: 2.57
• LOG S: -4.07
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4