1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 709592
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C20H28N4O/c1-2-19(25)23-12-9-16(10-13-23)24-18(14-15-6-3-4-7-15)22-17-8-5-11-21-20(17)24/h5,8,11,15-16H,2-4,6-7,9-10,12-14H2,1H3
• InChIKey: AADAYRJKVFIPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• 别名: 2-(cyclopentylmethyl)-3-(1-propionyl-4-piperidinyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.566866
• LogD (pH = 7.4): 2.5677938
• Log P: 2.5678058
• 摩尔折射率: 97.6271 cm^3
• 极化性: 38.543324 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3