N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 681337
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OCC(=C)C)C1CCN(CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16(2)15-25-19-7-5-17(6-8-19)20(23)22(13-14-24-4)18-9-11-21(3)12-10-18/h5-8,18H,1,9-15H2,2-4H3
• InChIKey: OWKOJQRKBNBSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7708977
• LogD (pH = 7.4): 0.98721176
• Log P: 2.0680087
• 摩尔折射率: 101.3323 cm^3
• 极化性: 39.022514 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8