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

• ChemBase编号: 862534
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-3-36-27-9-5-8-25(29(27)35)20-34-16-12-22(13-17-34)28-26(24-7-4-6-21(2)18-24)19-32-30(33-28)23-10-14-31-15-11-23/h4-11,14-15,18-19,22,35H,3,12-13,16-17,20H2,1-2H3
• InChIKey: SNCCPNHQYFEHOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.414253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1367579
• LogD (pH = 7.4): 3.628977
• Log P: 4.550942
• 摩尔折射率: 154.277 cm^3
• 极化性: 57.03023 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.46
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5