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

• ChemBase编号: 575161
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-21-16(12-14-6-4-10-17(14)25-21)22(27)26-11-5-7-15(13-26)20-23-18-8-2-3-9-19(18)24-20/h2-3,8-9,12,15H,4-7,10-11,13H2,1H3,(H,23,24)
• InChIKey: YJSFNPGQPNQYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0077758
• LogD (pH = 7.4): 3.2036326
• Log P: 3.206886
• 摩尔折射率: 107.0004 cm^3
• 极化性: 41.815044 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3