1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 752453
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2cnc(cc2)OC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H26N2O2/c1-24-20-8-7-17(14-21-20)15-22-11-9-18(10-12-22)19(23)13-16-5-3-2-4-6-16/h2-8,14,18-19,23H,9-13,15H2,1H3
• InChIKey: ZVVQHWXXATUIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5507713
• LogD (pH = 7.4): 2.3108413
• Log P: 2.9853182
• 摩尔折射率: 96.8006 cm^3
• 极化性: 37.623203 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.78
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6