2-methoxy-4-[(1E)-3-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}prop-1-en-1-yl]phenol

• ChemBase编号: 710290
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(CC1)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCC(CC2)c2nc(ncc2c2cccc(c2)C)c2ccncc2)ccc1O
• InChI: InChI=1S/C31H32N4O2/c1-22-5-3-7-26(19-22)27-21-33-31(25-10-14-32-15-11-25)34-30(27)24-12-17-35(18-13-24)16-4-6-23-8-9-28(36)29(20-23)37-2/h3-11,14-15,19-21,24,36H,12-13,16-18H2,1-2H3/b6-4+
• InChIKey: PHBOMFWCYYKCOR-GQCTYLIASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9027667
• LogD (pH = 7.4): 4.6678658
• Log P: 5.707868
• 摩尔折射率: 159.847 cm^3
• 极化性: 58.72174 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.07
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 6