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

• ChemBase ID: 828481
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[N-(aminocarbonyl)glycyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.038853552
• LogD (pH = 7.4): -0.038853724
• Log P: -0.038853545
• Molar Refractivity: 98.038 cm^3
• Polarizability: 37.177975 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -2.19
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7