1-(1-methylpiperidine-2-carbonyl)-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 700658
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)nccc2
• InChI: InChI=1S/C21H31N5O/c1-3-7-19-23-17-8-6-12-22-20(17)26(19)16-10-14-25(15-11-16)21(27)18-9-4-5-13-24(18)2/h6,8,12,16,18H,3-5,7,9-11,13-15H2,1-2H3
• InChIKey: UYJJPDZYLAVLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3272233
• LogD (pH = 7.4): 1.4338714
• Log P: 2.1086602
• 摩尔折射率: 106.3681 cm^3
• 极化性: 41.912395 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2