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

• ChemBase编号: 472743
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1
• InChI: InChI=1S/C30H32N4O3/c1-3-37-28-17-21(7-8-27(28)35)20-34-15-11-22(12-16-34)29-26(24-5-4-6-25(18-24)36-2)19-32-30(33-29)23-9-13-31-14-10-23/h4-10,13-14,17-19,22,35H,3,11-12,15-16,20H2,1-2H3
• InChIKey: HPLNYCMPRULFBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9000597
• LogD (pH = 7.4): 3.6749651
• Log P: 4.668638
• 摩尔折射率: 155.699 cm^3
• 极化性: 57.752483 Å^3
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.96
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 5