1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 526865
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)O)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-20-6-5-9-23(14-20)26-28-17-21(18-29-26)19-31-12-10-27(32,11-13-31)16-24-15-25(30-33-24)22-7-3-2-4-8-22/h2-9,14-15,17-18,32H,10-13,16,19H2,1H3
• InChIKey: PZMARPGCQAWCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1221392
• LogD (pH = 7.4): 3.779959
• Log P: 4.158156
• 摩尔折射率: 140.8929 cm^3
• 极化性: 51.375633 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.12
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6