3-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 389180
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccc(c1)O)c1ccncc1
• InChI: InChI=1S/C28H28N4O/c1-20-4-2-6-24(16-20)26-18-30-28(23-8-12-29-13-9-23)31-27(26)22-10-14-32(15-11-22)19-21-5-3-7-25(33)17-21/h2-9,12-13,16-18,22,33H,10-11,14-15,19H2,1H3
• InChIKey: UEJPYRAKQGKJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[5-(3-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.508242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3752427
• LogD (pH = 7.4): 4.1326613
• Log P: 5.0833893
• 摩尔折射率: 143.0652 cm^3
• 极化性: 52.70465 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.03
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5