1-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 444305
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-19-14-17(7-10-21-19)20(24)22-11-8-16(9-12-22)18(23)13-15-5-3-2-4-6-15/h2-7,10,14,16,18,23H,8-9,11-13H2,1H3
• InChIKey: ZSMPBXNSNBUUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-[1-(2-methoxyisonicotinoyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3418884
• LogD (pH = 7.4): 2.3419135
• Log P: 2.3419137
• 摩尔折射率: 97.1297 cm^3
• 极化性: 37.083252 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5