3-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 828481
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)CNC(=O)N)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H26N4O4/c1-26-15-4-2-3-14(11-15)21-16(23)6-5-13-7-9-22(10-8-13)17(24)12-20-18(19)25/h2-4,11,13H,5-10,12H2,1H3,(H,21,23)(H3,19,20,25)
• InChIKey: WDYAGDBLJNCBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[N-(aminocarbonyl)glycyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.752926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.038853552
• LogD (pH = 7.4): -0.038853724
• Log P: -0.038853545
• 摩尔折射率: 98.038 cm^3
• 极化性: 37.177975 Å^3
• 极化表面积: 113.76 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: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7