methyl 2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 759496
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C1N(C(=O)OC)CCCC1)C2
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-27-19(26)24-9-3-2-6-16(24)18(25)23-10-7-14-15(12-23)22-17(21-14)13-5-4-8-20-11-13/h4-5,8,11,16H,2-3,6-7,9-10,12H2,1H3,(H,21,22)
• InChIKey: DTCMHBMBJAWSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.449901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27381423
• LogD (pH = 7.4): 0.44020498
• Log P: 0.44283116
• 摩尔折射率: 108.7578 cm^3
• 极化性: 38.443584 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3