2-(2-methoxyethyl)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 474655
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)14-24-18-9-7-16(8-10-18)20-19(22)21-12-5-4-6-17(21)11-13-23-3/h7-10,17H,1,4-6,11-14H2,2-3H3,(H,20,22)
• InChIKey: VRAYQHSKUCKJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• 别名: 2-(2-methoxyethyl)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.06482
• LogD (pH = 7.4): 3.06482
• Log P: 3.06482
• 摩尔折射率: 97.0201 cm^3
• 极化性: 36.995846 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7