2-methyl-6-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 740169
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c(cc(nc1C)C1CCN(Cc2ccc(c3ccccc3)cc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-17-24-22(15-23(27)25-17)21-11-13-26(14-12-21)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,15,21H,11-14,16H2,1H3,(H,24,25,27)
• InChIKey: HPNVWBNVLYHBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-[1-(4-biphenylylmethyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.698092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7376779
• LogD (pH = 7.4): 3.4457233
• Log P: 4.9093556
• 摩尔折射率: 109.7077 cm^3
• 极化性: 43.287514 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.98
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4