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

• ChemBase编号: 561740
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1)O
• InChI: InChI=1S/C29H30N4O3/c1-35-24-5-3-4-22(16-24)26-18-31-29(21-8-12-30-13-9-21)32-28(26)20-10-14-33(15-11-20)19-23-17-25(36-2)6-7-27(23)34/h3-9,12-13,16-18,20,34H,10-11,14-15,19H2,1-2H3
• InChIKey: NOISXPLMYSFGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.635925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0924735
• LogD (pH = 7.4): 2.6015928
• Log P: 3.6555326
• 摩尔折射率: 150.9504 cm^3
• 极化性: 55.904694 Å^3
• 极化表面积: 80.6 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: 7
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.19
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 5