4-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase ID: 650493
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc(CC3CCNCC3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H30N4O/c1-16-12-17(2)26(24-16)21-8-11-25(15-21)22(27)20-5-3-4-19(14-20)13-18-6-9-23-10-7-18/h3-5,12,14,18,21,23H,6-11,13,15H2,1-2H3
• InChIKey: FGRXNGXOTINGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC Traditional name: 4-({3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• Synonyms: 4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}benzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9047493
• LogD (pH = 7.4): -0.44510525
• Log P: 2.329586
• Molar Refractivity: 120.252 cm^3
• Polarizability: 41.493225 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4