1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 426584
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(cc(C#N)cc2)CC)CCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-2-14-10-13(11-19)5-6-16(14)22-18(25)21-7-9-23-8-3-4-15(12-23)17(20)24/h5-6,10,15H,2-4,7-9,12H2,1H3,(H2,20,24)(H2,21,22,25)
• InChIKey: WSWBRKYMIWSZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[(4-cyano-2-ethylphenyl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4110836
• LogD (pH = 7.4): 0.35669824
• Log P: 1.355893
• Molar Refractivity: 97.9274 cm^3
• Polarizability: 36.686886 Å^3
• Polar Surface Area: 111.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.53
• LOG S: -3.28
• Polar Surface Area: 111.25 Å^2
• Rotatable Bonds: 6