2-(methoxymethyl)-6-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridine

• ChemBase编号: 843956
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-20(16-8-4-3-5-9-16)12-7-13-22(15-20)19(23)18-11-6-10-17(21-18)14-24-2/h3-6,8-11H,7,12-15H2,1-2H3
• InChIKey: QIDZOPCYEQFHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(methoxymethyl)-6-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridine
• 别名: 2-(methoxymethyl)-6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1238077
• LogD (pH = 7.4): 3.1238086
• Log P: 3.1238086
• 摩尔折射率: 94.5525 cm^3
• 极化性: 36.552784 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4