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

• ChemBase编号: 539561
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C(=O)(NCC1CCN(Cc2ccc(C#C)cc2)CC1)C(C)C
• Canonical SMILES: CC(C(=O)NCC1CCN(CC1)Cc1ccc(cc1)C#C)C
• InChI: InChI=1S/C19H26N2O/c1-4-16-5-7-18(8-6-16)14-21-11-9-17(10-12-21)13-20-19(22)15(2)3/h1,5-8,15,17H,9-14H2,2-3H3,(H,20,22)
• InChIKey: PGUMJUILXIPJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.35
• 极化表面积: 32.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.024626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29186526
• LogD (pH = 7.4): 1.3811437
• Log P: 2.7996252
• 摩尔折射率: 88.618 cm^3
• 极化性: 35.183243 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5