2-{[(3,3-diphenylpropyl)amino]methyl}-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 612566
• 分子式: C28H28N2O2
• 平均质量: 424.53412
• 单一同位素质量: 424.21507815
• SMILES: n1c(c2cc(c(cc2)O)CNCCC(c2ccccc2)c2ccccc2)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCC(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C28H28N2O2/c1-32-28-14-8-13-26(30-28)23-15-16-27(31)24(19-23)20-29-18-17-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-16,19,25,29,31H,17-18,20H2,1H3
• InChIKey: DYQLCLQSGXTQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,3-diphenylpropyl)amino]methyl}-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-{[(3,3-diphenylpropyl)amino]methyl}-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-{[(3,3-diphenylpropyl)amino]methyl}-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.698082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.379541
• LogD (pH = 7.4): 4.772658
• Log P: 5.216523
• 摩尔折射率: 129.2831 cm^3
• 极化性: 51.621525 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.97
• LOG S: -6.16
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8