3-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]piperidine

• ChemBase编号: 567344
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)c2ccc(CC3CNCCC3)cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C19H24N4O/c24-19(23-9-7-17-18(12-23)22-13-21-17)16-5-3-14(4-6-16)10-15-2-1-8-20-11-15/h3-6,13,15,20H,1-2,7-12H2,(H,21,22)
• InChIKey: WLCOUOAIJNNJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]piperidine
• IUPAC传统名: 3-[(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]piperidine
• 别名: 5-[4-(piperidin-3-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.447107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.440538
• LogD (pH = 7.4): -1.3604492
• Log P: 1.3174887
• 摩尔折射率: 95.2175 cm^3
• 极化性: 36.127693 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3