4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase ID: 860807
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C21H25N3O2/c25-18-8-4-7-17(15-18)23-11-13-24(14-12-23)21(26)22-20-10-3-6-16-5-1-2-9-19(16)20/h3-4,6-8,10,15,25H,1-2,5,9,11-14H2,(H,22,26)
• InChIKey: MWPGCOIPFFEZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• Synonyms: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.211304
• LogD (pH = 7.4): 4.2098436
• Log P: 4.2116914
• Molar Refractivity: 105.4028 cm^3
• Polarizability: 38.958546 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -4.35
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2