2-(carbamoylamino)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 418894
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N(C(=O)CNC(=O)N)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: NC(=O)NCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C17H26N4O2/c1-20(16(22)12-19-17(18)23)15-8-5-10-21(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H3,18,19,23)
• InChIKey: BEGIFOALRARTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-[1-(2-phenylethyl)-3-piperidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.104494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4989758
• LogD (pH = 7.4): -0.7744248
• Log P: 0.4755784
• 摩尔折射率: 90.3374 cm^3
• 极化性: 34.861324 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6