N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 460935
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C(=O)(N1CCN(CC2CCN(CC2)C)CC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-22-7-5-15(6-8-22)14-23-9-11-24(12-10-23)19(26)21-17-4-2-3-16(13-17)18(20)25/h2-4,13,15H,5-12,14H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: WDFSOEHBXOSVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8675485
• LogD (pH = 7.4): -1.7298939
• Log P: 0.50992954
• Molar Refractivity: 104.7887 cm^3
• Polarizability: 39.189754 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.28
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4