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

• ChemBase编号: 440332
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCc1sccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C22H26N4S/c1-17-23-12-8-22(25-17)18-4-2-5-20(16-18)26-13-9-19(10-14-26)24-11-7-21-6-3-15-27-21/h2-6,8,12,15-16,19,24H,7,9-11,13-14H2,1H3
• InChIKey: QZYPZMYZRQNDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[3-(2-methyl-4-pyrimidinyl)phenyl]-N-[2-(2-thienyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98531955
• LogD (pH = 7.4): 1.7596246
• Log P: 4.3386397
• 摩尔折射率: 113.0638 cm^3
• 极化性: 44.278156 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.11
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6