N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 513508
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(c2ncccn2)CC(NCc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H26N6O/c1-28-20-7-6-17(13-18(20)15-27-12-4-10-25-27)14-24-19-5-2-11-26(16-19)21-22-8-3-9-23-21/h3-4,6-10,12-13,19,24H,2,5,11,14-16H2,1H3
• InChIKey: PFYKAUJGFPXWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47248435
• LogD (pH = 7.4): 0.7996637
• Log P: 2.6568615
• 摩尔折射率: 121.6243 cm^3
• 极化性: 41.795353 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.63
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6