N-({1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase ID: 382417
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(CCCn2cncc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCCn1cncc1
• InChI: InChI=1S/C23H28N4O/c28-23(22-10-3-8-20-7-1-2-9-21(20)22)25-16-19-6-4-12-26(17-19)13-5-14-27-15-11-24-18-27/h1-3,7-11,15,18-19H,4-6,12-14,16-17H2,(H,25,28)
• InChIKey: QIMFSOKYYZMSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1645832
• LogD (pH = 7.4): 0.55425495
• Log P: 2.5328891
• Molar Refractivity: 113.4595 cm^3
• Polarizability: 44.404552 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7