3-(1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]propanamide

• ChemBase ID: 333904
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H33N5O/c1-15(2)27-13-11-16(12-14-27)23-19-7-8-20(19)26-22(28)10-9-21-24-17-5-3-4-6-18(17)25-21/h3-6,15-16,19-20,23H,7-14H2,1-2H3,(H,24,25)(H,26,28)/t19-,20+/m1/s1
• InChIKey: WPCFYHLVPFEGMR-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(1S,2R)-2-[(1-isopropylpiperidin-4-yl)amino]cyclobutyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-{(1S*,2R*)-2-[(1-isopropyl-4-piperidinyl)amino]cyclobutyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0720935
• LogD (pH = 7.4): -1.4294105
• Log P: 1.4853784
• Molar Refractivity: 111.2457 cm^3
• Polarizability: 45.094376 Å^3
• Polar Surface Area: 73.05 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: 1.66
• LOG S: -3.41
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7