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

• ChemBase编号: 862578
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCCN1C)nccc2
• InChI: InChI=1S/C22H33N5O/c1-3-8-20-24-18-9-7-13-23-21(18)27(20)17-11-15-26(16-12-17)22(28)19-10-5-4-6-14-25(19)2/h7,9,13,17,19H,3-6,8,10-12,14-16H2,1-2H3
• InChIKey: IHKBCKISZXLWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)azepane
• IUPAC传统名: 1-methyl-2-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)azepane
• 别名: 3-{1-[(1-methyl-2-azepanyl)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): -0.28467694
• LogD (pH = 7.4): 1.4747508
• Log P: 2.5532289
• 摩尔折射率: 110.9691 cm^3
• 极化性: 43.755466 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: 2.81
• LOG S: -3.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2