N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 850347
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25(23(28)20-14-19-8-5-9-21(19)24-22(20)27)15-18-10-12-26(13-11-18)16-17-6-3-2-4-7-17/h2-4,6-7,14,18H,5,8-13,15-16H2,1H3,(H,24,27)
• InChIKey: NAISMBDNRSPUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.968026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2340603
• LogD (pH = 7.4): 0.36496097
• Log P: 1.8808556
• 摩尔折射率: 113.4398 cm^3
• 极化性: 42.909714 Å^3
• 极化表面积: 52.65 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: 1.68
• LOG S: -3.4
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5