1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 645944
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C26H34N4O/c1-21-25(26(31)30(28(21)3)23-13-8-5-9-14-23)20-29-17-10-15-24(19-29)27(2)18-16-22-11-6-4-7-12-22/h4-9,11-14,24H,10,15-20H2,1-3H3
• InChIKey: NSFZYIILAWDYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16951331
• LogD (pH = 7.4): 1.247459
• Log P: 3.5398412
• Molar Refractivity: 128.8733 cm^3
• Polarizability: 49.347115 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.25
• Polar Surface Area: 33.41 Å^2
• Rotatable Bonds: 7