2-[3-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 616703
• 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(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1
• InChI: InChI=1S/C30H32N4O3/c1-36-26-6-3-5-25(19-26)28-20-32-30(24-8-12-31-13-9-24)33-29(28)23-10-14-34(15-11-23)21-22-4-2-7-27(18-22)37-17-16-35/h2-9,12-13,18-20,23,35H,10-11,14-17,21H2,1H3
• InChIKey: NVWSVATXIVNXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.91438603
• LogD (pH = 7.4): 2.625614
• Log P: 4.0878906
• 摩尔折射率: 155.2618 cm^3
• 极化性: 57.76702 Å^3
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.29
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 8