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

• ChemBase编号: 500702
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C22H26N2O4/c1-27-17-7-3-8-18(12-17)28-14-15-5-4-10-24(13-15)22(26)19-11-16-6-2-9-20(16)23-21(19)25/h3,7-8,11-12,15H,2,4-6,9-10,13-14H2,1H3,(H,23,25)
• InChIKey: KJPDMZBXEAKWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({3-[(3-methoxyphenoxy)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7454402
• LogD (pH = 7.4): 1.7453372
• Log P: 1.7454424
• 摩尔折射率: 107.7247 cm^3
• 极化性: 40.903103 Å^3
• 极化表面积: 67.87 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: 1.91
• LOG S: -3.62
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5