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

• ChemBase编号: 838629
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-28-19-15(10-13-4-2-6-16(13)23-19)20(27)25-8-3-5-14(11-25)18-22-7-9-24(18)12-17(21)26/h7,9-10,14H,2-6,8,11-12H2,1H3,(H2,21,26)
• InChIKey: PGWNUJJXEQIIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.066862024
• LogD (pH = 7.4): 0.67224157
• Log P: 0.6968747
• 摩尔折射率: 103.8482 cm^3
• 极化性: 39.255463 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5