3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile

• ChemBase编号: 726921
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCN(CC1)C(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H29N5/c1-16(2)26-9-6-17(7-10-26)14-27-11-8-20-21(25-15-24-20)22(27)19-5-3-4-18(12-19)13-23/h3-5,12,15-17,22H,6-11,14H2,1-2H3,(H,24,25)
• InChIKey: LRCAZNCLOQTRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)benzonitrile
• IUPAC传统名: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.9394655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9111136
• LogD (pH = 7.4): 0.23849365
• Log P: 2.662148
• 摩尔折射率: 109.8468 cm^3
• 极化性: 42.190937 Å^3
• 极化表面积: 58.95 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: 1
• Log P: 2.21
• LOG S: -4.0
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4