2-({[1-(pyridin-2-yl)piperidin-3-yl]methyl}amino)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 599637
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nc2c(c1)CCC2)NCC1CN(c2ncccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H25N5O/c21-19(26)16-11-15-6-3-7-17(15)24-20(16)23-12-14-5-4-10-25(13-14)18-8-1-2-9-22-18/h1-2,8-9,11,14H,3-7,10,12-13H2,(H2,21,26)(H,23,24)
• InChIKey: BNULYCFUFCGTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(pyridin-2-yl)piperidin-3-yl]methyl}amino)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-({[1-(pyridin-2-yl)piperidin-3-yl]methyl}amino)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-({[1-(2-pyridinyl)-3-piperidinyl]methyl}amino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.364347
• LogD (pH = 7.4): 2.9315934
• Log P: 3.0019197
• 摩尔折射率: 104.7696 cm^3
• 极化性: 38.202522 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.82
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5