4-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase ID: 653938
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O3/c1-31-23-7-6-18(20-4-2-3-5-21(20)23)16-27-10-8-19(9-11-27)29-17-22(25-26-29)24(30)28-12-14-32-15-13-28/h2-7,17,19H,8-16H2,1H3
• InChIKey: HUZYDSWCUHWKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• Synonyms: 4-[(1-{1-[(4-methoxy-1-naphthyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0806848
• LogD (pH = 7.4): 0.555211
• Log P: 2.0686572
• Molar Refractivity: 133.8698 cm^3
• Polarizability: 47.810017 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.49
• LOG S: -2.7
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4