1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 685998
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(N2CCC(NCC3CCOCC3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C22H30N4O/c1-17-15-21(25-22(24-17)19-5-3-2-4-6-19)26-11-7-20(8-12-26)23-16-18-9-13-27-14-10-18/h2-6,15,18,20,23H,7-14,16H2,1H3
• InChIKey: MQIDKIOFCSVEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7248943
• LogD (pH = 7.4): 0.3197022
• Log P: 3.396291
• 摩尔折射率: 120.9169 cm^3
• 极化性: 42.74865 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.08
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5