4-({3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase ID: 710177
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H28N4O/c26-21(25-13-2-6-20(25)16-24-12-3-9-23-24)19-5-1-4-18(15-19)14-17-7-10-22-11-8-17/h1,3-5,9,12,15,17,20,22H,2,6-8,10-11,13-14,16H2
• InChIKey: JOKQQAIRARNALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC Traditional name: 4-({3-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• Synonyms: 4-(3-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}benzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.715681
• LogD (pH = 7.4): -0.25864077
• Log P: 2.5160172
• Molar Refractivity: 115.1554 cm^3
• Polarizability: 39.81093 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5