4-(piperidin-1-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 357071
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: C(=O)(N[C@@H]1[C@H](NC(C)C)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1ccc(cc1)N1CCCCC1)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)20-17-10-11-18(17)21-19(23)15-6-8-16(9-7-15)22-12-4-3-5-13-22/h6-9,14,17-18,20H,3-5,10-13H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: MXULXSCFDZEZHZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-4-(piperidin-1-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-4-(1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27199453
• LogD (pH = 7.4): 0.68379563
• Log P: 2.9402833
• Molar Refractivity: 95.3769 cm^3
• Polarizability: 36.47038 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.6
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5