1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 691613
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCc1cnccn1
• InChI: InChI=1S/C23H23N3O2/c27-22(11-10-19-15-24-12-13-25-19)26-14-4-7-18(16-26)23(28)21-9-3-6-17-5-1-2-8-20(17)21/h1-3,5-6,8-9,12-13,15,18H,4,7,10-11,14,16H2
• InChIKey: XIXIKEJODCYANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 1-naphthyl{1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181063
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1072726
• LogD (pH = 7.4): 2.1072772
• Log P: 2.1072774
• Molar Refractivity: 107.3398 cm^3
• Polarizability: 42.757214 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.56
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5