N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 688455
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CCOC)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-26-13-11-20(24)23-12-5-6-16(15-23)14-22-21(25)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-15H2,1H3,(H,22,25)
• InChIKey: NREHFOWCLVIDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(3-methoxypropanoyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8557878
• LogD (pH = 7.4): 1.8557881
• Log P: 1.8557881
• Molar Refractivity: 102.0776 cm^3
• Polarizability: 40.256603 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5