1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide

• ChemBase ID: 734750
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(Cc2cc(O)ccc2)CC(CCNC(=O)C2(N)CCC2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)C1(N)CCC1
• InChI: InChI=1S/C19H29N3O2/c20-19(8-3-9-19)18(24)21-10-7-15-5-2-11-22(13-15)14-16-4-1-6-17(23)12-16/h1,4,6,12,15,23H,2-3,5,7-11,13-14,20H2,(H,21,24)
• InChIKey: GRMLYOJHIOWCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide
• Synonyms: 1-amino-N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.567588
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9979577
• LogD (pH = 7.4): -0.7177201
• Log P: 1.3057193
• Molar Refractivity: 96.0379 cm^3
• Polarizability: 37.67406 Å^3
• Polar Surface Area: 78.59 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: 0.54
• LOG S: -1.5
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6