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

• ChemBase编号: 749122
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-11-9-22-19(25)16-7-5-10-24(13-16)21(26)17-12-15-6-4-8-18(15)23-20(17)27-3/h9,11-12,14,16H,4-8,10,13H2,1-3H3
• InChIKey: SDUGFZFZBFOVKG-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-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 3-(1-isopropylimidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1436052
• LogD (pH = 7.4): 2.7717998
• Log P: 2.799217
• 摩尔折射率: 105.1088 cm^3
• 极化性: 39.764977 Å^3
• 极化表面积: 60.25 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: 2.42
• LOG S: -3.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4