N,N-diethyl-4-[(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]aniline

• ChemBase编号: 826999
• 分子式: C25H35N5
• 平均质量: 405.5789
• 单一同位素质量: 405.28924615
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(CC1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1ccc(cc1)N(CC)CC)nccc2
• InChI: InChI=1S/C25H35N5/c1-4-8-24-27-23-9-7-16-26-25(23)30(24)22-14-17-28(18-15-22)19-20-10-12-21(13-11-20)29(5-2)6-3/h7,9-13,16,22H,4-6,8,14-15,17-19H2,1-3H3
• InChIKey: XZCFEQWSXIPMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]aniline
• IUPAC传统名: N,N-diethyl-4-[(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]aniline
• 别名: N,N-diethyl-4-{[4-(2-propyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]methyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1677186
• LogD (pH = 7.4): 2.8632665
• Log P: 4.474078
• 摩尔折射率: 125.319 cm^3
• 极化性: 48.445244 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.63
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3