2-methoxy-6-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 384440
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-20-5-3-6-23(17-20)25-18-31-29(22-9-13-30-14-10-22)32-27(25)21-11-15-33(16-12-21)19-24-7-4-8-26(35-2)28(24)34/h3-10,13-14,17-18,21,34H,11-12,15-16,19H2,1-2H3
• InChIKey: CWQKHXMYFAMXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({4-[5-(3-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.425992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7854706
• LogD (pH = 7.4): 3.276646
• Log P: 4.2071333
• 摩尔折射率: 149.5284 cm^3
• 极化性: 55.18395 Å^3
• 极化表面积: 71.37 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: 4.05
• LOG S: -5.83
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5