1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]piperidine

• ChemBase编号: 613962
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c12C(c3scc(c3)CN3CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H22N4S/c1-2-6-20(7-3-1)9-12-8-14(21-10-12)16-15-13(4-5-17-16)18-11-19-15/h8,10-11,16-17H,1-7,9H2,(H,18,19)
• InChIKey: ALZLADKFNTUGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)methyl]piperidine
• 别名: 4-[4-(piperidin-1-ylmethyl)-2-thienyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.933957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.051049
• LogD (pH = 7.4): 0.651121
• Log P: 1.8668584
• 摩尔折射率: 86.9686 cm^3
• 极化性: 33.467884 Å^3
• 极化表面积: 43.95 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: 1.66
• LOG S: -1.81
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3