1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 506169
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2ccc(c3c[nH]nc3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c19-17(25)14-2-1-8-24(12-14)9-7-20-18(26)23-16-5-3-13(4-6-16)15-10-21-22-11-15/h3-6,10-11,14H,1-2,7-9,12H2,(H2,19,25)(H,21,22)(H2,20,23,26)
• InChIKey: NWLWIJQUZCFXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({[4-(1H-pyrazol-4-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[({[4-(1H-pyrazol-4-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356206
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2725644
• LogD (pH = 7.4): -0.5045722
• Log P: 0.4932161
• Molar Refractivity: 101.3872 cm^3
• Polarizability: 38.993534 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.97
• LOG S: -2.63
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6