1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 519784
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCc1cscc1
• InChI: InChI=1S/C21H24N4S/c1-16-22-9-5-21(24-16)18-3-2-4-20(13-18)25-10-6-19(7-11-25)23-14-17-8-12-26-15-17/h2-5,8-9,12-13,15,19,23H,6-7,10-11,14H2,1H3
• InChIKey: CTIBBHAQBOFGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine
• 别名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(3-thienylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6168767
• LogD (pH = 7.4): 1.8836327
• Log P: 3.8907435
• 摩尔折射率: 108.4143 cm^3
• 极化性: 42.511665 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5