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

• ChemBase编号: 842050
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1nc2CCCc2cc1C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25(14-16-7-3-2-4-8-16)18-10-6-12-26(15-18)22-19(21(23)27)13-17-9-5-11-20(17)24-22/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H2,23,27)
• InChIKey: JIMQGMBIUSGCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.006636576
• LogD (pH = 7.4): 1.5869014
• Log P: 3.3989987
• 摩尔折射率: 110.0219 cm^3
• 极化性: 41.32775 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5