1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 773771
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H22N2O3S/c1-25-19-15(11-13-5-2-7-16(13)21-19)20(24)22-9-3-6-14(12-22)18(23)17-8-4-10-26-17/h4,8,10-11,14H,2-3,5-7,9,12H2,1H3
• InChIKey: WMVBBOKYXKENSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.248121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.26756
• LogD (pH = 7.4): 3.2680855
• Log P: 3.2680922
• 摩尔折射率: 100.9419 cm^3
• 极化性: 38.097233 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4