N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]-1-benzoxepine-4-carboxamide

• ChemBase ID: 819196
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C23H31N3O2/c1-2-12-26-13-9-19(10-14-26)24-20-7-8-21(20)25-23(27)18-11-15-28-22-6-4-3-5-17(22)16-18/h3-6,11,15-16,19-21,24H,2,7-10,12-14H2,1H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: IGMGDTIPTPTKIN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]-1-benzoxepine-4-carboxamide
• Synonyms: N-{(1S*,2R*)-2-[(1-propyl-4-piperidinyl)amino]cyclobutyl}-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.035426
• LogD (pH = 7.4): -0.62263775
• Log P: 2.3962097
• Molar Refractivity: 113.2901 cm^3
• Polarizability: 43.984486 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.87
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6