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

• ChemBase编号: 550705
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(NCC(=O)NC1CN(CCCc2ccccc2)CCC1)N
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CNC(=O)N
• InChI: InChI=1S/C17H26N4O2/c18-17(23)19-12-16(22)20-15-9-5-11-21(13-15)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,22)(H3,18,19,23)
• InChIKey: WUSOBJKLENWKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.286896
• LogD (pH = 7.4): -0.5653746
• Log P: 0.69647104
• 摩尔折射率: 90.0417 cm^3
• 极化性: 34.86208 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.2
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7