N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide

• ChemBase ID: 732925
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N([C@@H]1[C@H](NC2CCN(CC2)CC)CC1)C(=O)CCCc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-24-15-13-18(14-16-24)22-19-11-12-20(19)23-21(25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-20,22H,2,6,9-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: JGVHKQNKMAOQGI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide
• Synonyms: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.070562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7467065
• LogD (pH = 7.4): -0.3560174
• Log P: 2.4614072
• Molar Refractivity: 103.092 cm^3
• Polarizability: 40.777782 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.71
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8