3-methoxy-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 683717
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(NC(=O)CCOC)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: COCCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)13-17-6-8-18(9-7-17)14-22-11-4-5-19(15-22)21-20(23)10-12-24-3/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,21,23)
• InChIKey: PIQZRJUCAJBEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.77933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55870247
• LogD (pH = 7.4): 2.3322134
• Log P: 3.1545389
• 摩尔折射率: 99.1501 cm^3
• 极化性: 38.734276 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -2.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6