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

• ChemBase编号: 428783
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H24N4O3/c1-23-10-8-21-18(23)17(25)14-6-4-9-24(12-14)20(26)15-11-13-5-3-7-16(13)22-19(15)27-2/h8,10-11,14H,3-7,9,12H2,1-2H3
• InChIKey: KYSTVMKHLSCSNW-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-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689764
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8212386
• LogD (pH = 7.4): 1.8377466
• Log P: 1.8379617
• 摩尔折射率: 101.3807 cm^3
• 极化性: 38.01964 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4