N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 561197
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)CCNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5/c1-16-5-4-7-19-21(16)25-20(24-19)8-12-23-17-9-13-26(14-10-17)15-18-6-2-3-11-22-18/h2-7,11,17,23H,8-10,12-15H2,1H3,(H,24,25)
• InChIKey: ZFIVAXWYVWMYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.920993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.114837
• LogD (pH = 7.4): -0.32869136
• Log P: 2.2565322
• 摩尔折射率: 104.6687 cm^3
• 极化性: 42.14275 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -0.82
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6