N-({1-[(3-acetylphenyl)methyl]piperidin-4-yl}methyl)-2-methylpropanamide

• ChemBase编号: 624451
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NCC1CCN(Cc2cc(C(=O)C)ccc2)CC1)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)19(23)20-12-16-7-9-21(10-8-16)13-17-5-4-6-18(11-17)15(3)22/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: NHYRIANCUVWEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-acetylphenyl)methyl]piperidin-4-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({1-[(3-acetylphenyl)methyl]piperidin-4-yl}methyl)-2-methylpropanamide
• 别名: N-{[1-(3-acetylbenzyl)piperidin-4-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.626196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.037475046
• LogD (pH = 7.4): 1.6851737
• Log P: 2.2064373
• 摩尔折射率: 93.8485 cm^3
• 极化性: 36.32513 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6