N-methyl-N-(piperidin-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 553944
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C(=O)(c1cc2c(nc1)CCC2)N(C1CCNCC1)C
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCC2)C1CCNCC1
• InChI: InChI=1S/C15H21N3O/c1-18(13-5-7-16-8-6-13)15(19)12-9-11-3-2-4-14(11)17-10-12/h9-10,13,16H,2-8H2,1H3
• InChIKey: BOELXCQIQPAJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(piperidin-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-(piperidin-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-methyl-N-piperidin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6835732
• LogD (pH = 7.4): -1.9569045
• Log P: 0.5789255
• 摩尔折射率: 75.3867 cm^3
• 极化性: 28.749651 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2