N-[1-(carbamoylmethyl)piperidin-4-yl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 720824
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)NC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-6-4-5-7-15(13)17(21(2)3)18(24)20-14-8-10-22(11-9-14)12-16(19)23/h4-7,14,17H,8-12H2,1-3H3,(H2,19,23)(H,20,24)
• InChIKey: IRIXPUMRRGUVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(carbamoylmethyl)piperidin-4-yl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[1-(carbamoylmethyl)piperidin-4-yl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: N-[1-(2-amino-2-oxoethyl)-4-piperidinyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3811655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1760828
• LogD (pH = 7.4): -0.21614355
• Log P: 0.23258384
• 摩尔折射率: 95.5486 cm^3
• 极化性: 37.086224 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6