1-[1-(2-methoxypyridine-4-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 426833
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15(23)20(17-6-4-3-5-7-17)9-12-22(13-10-20)19(24)16-8-11-21-18(14-16)25-2/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: AOVPJZMTRDEGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxypyridine-4-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(2-methoxypyridine-4-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(2-methoxyisonicotinoyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.582881
• LogD (pH = 7.4): 2.5829062
• Log P: 2.5829065
• 摩尔折射率: 96.0786 cm^3
• 极化性: 36.612293 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4