N-[(4,6-dimethylpyridin-2-yl)methyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 739004
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-11-15(2)19-17(12-14)13-20(3)18(22)16-5-7-21(8-6-16)9-10-23-4/h11-12,16H,5-10,13H2,1-4H3
• InChIKey: QZYNMFGFUKKQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.289739
• LogD (pH = 7.4): -0.2329909
• Log P: 1.0897783
• 摩尔折射率: 92.5953 cm^3
• 极化性: 35.9094 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.8
• LOG S: -0.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6